KXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O17 | sing | 1.43Å | 1.40Å | |
| O17 | C14 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.45Å | |
| N10 | C08 | sing | 1.35Å | 1.45Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C08 | O09 | doub | 1.21Å | 1.18Å | |
| C08 | C06 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C05 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C07 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O17 | C14 | 116.2° | 117.0° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H183 | 109.5° | 109.5° |
| O17 | C18 | H181 | 109.4° | 109.4° |
| O17 | C14 | C15 | 119.6° | 120.0° |
| O17 | C14 | C13 | 120.6° | 120.0° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C15 | C16 | C11 | 120.1° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C16 | C11 | C12 | 119.6° | 120.0° |
| C16 | C11 | N10 | 121.2° | 120.0° |
| C11 | C16 | H161 | 120.0° | 120.0° |
| C12 | C11 | N10 | 119.2° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C11 | N10 | C08 | 120.3° | 120.0° |
| C11 | N10 | H101 | 119.9° | 120.0° |
| N10 | C08 | O09 | 120.0° | 120.0° |
| N10 | C08 | C06 | 120.3° | 119.9° |
| C08 | N10 | H101 | 119.8° | 120.0° |
| C21 | C19 | C20 | 110.4° | 109.4° |
| C21 | C19 | C05 | 114.2° | 109.5° |
| C21 | C19 | H191 | 107.4° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.4° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| O09 | C08 | C06 | 119.7° | 120.1° |
| C08 | C06 | C05 | 108.6° | 109.4° |
| C08 | C06 | C07 | 106.2° | 109.5° |
| C08 | C06 | H061 | 109.6° | 109.5° |
| C20 | C19 | C05 | 110.1° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.4° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.4° |
| C20 | C19 | H191 | 107.4° | 109.5° |
| C19 | C05 | C06 | 112.4° | 109.5° |
| C19 | C05 | C04 | 110.6° | 109.5° |
| C19 | C05 | H051 | 107.6° | 109.5° |
| C05 | C19 | H191 | 107.1° | 109.5° |
| C05 | C06 | C07 | 113.1° | 109.5° |
| C06 | C05 | C04 | 110.5° | 109.4° |
| C06 | C05 | H051 | 107.8° | 109.5° |
| C05 | C06 | H061 | 109.6° | 109.5° |
| C06 | C07 | C02 | 116.5° | 109.5° |
| C07 | C06 | H061 | 109.6° | 109.5° |
| C06 | C07 | H071 | 107.7° | 109.5° |
| C06 | C07 | H072 | 107.7° | 109.4° |
| C05 | C04 | C03 | 108.9° | 109.5° |
| C05 | C04 | H041 | 109.6° | 109.5° |
| C05 | C04 | H042 | 109.6° | 109.5° |
| C04 | C05 | H051 | 107.9° | 109.4° |
| C07 | C02 | C03 | 113.6° | 109.5° |
| C07 | C02 | C01 | 110.9° | 109.5° |
| C07 | C02 | H021 | 108.4° | 109.5° |
| C02 | C07 | H071 | 107.7° | 109.5° |
| C02 | C07 | H072 | 107.7° | 109.5° |
| C04 | C03 | C02 | 107.8° | 109.4° |
| C04 | C03 | H031 | 109.9° | 109.5° |
| C04 | C03 | H032 | 109.9° | 109.5° |
| C03 | C04 | H041 | 109.6° | 109.5° |
| C03 | C04 | H042 | 109.6° | 109.5° |
| C03 | C02 | C01 | 107.0° | 109.4° |
| C03 | C02 | H021 | 108.5° | 109.5° |
| C02 | C03 | H031 | 109.9° | 109.5° |
| C02 | C03 | H032 | 109.9° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.3° | 109.5° |
| H182 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H183 | C18 | H181 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O17 | C14 | C15 | 139.5° | 180.0° |
| C18 | O17 | C14 | C13 | 41.2° | 0.2° |
| O17 | C18 | H182 | H183 | 120.0° | 120.0° |
| O17 | C18 | H182 | H181 | 120.0° | 120.0° |
| O17 | C18 | H183 | H181 | 120.0° | 119.9° |
| O17 | C14 | C15 | C13 | 179.3° | 179.7° |
| O17 | C14 | C15 | C16 | 179.7° | 179.9° |
| O17 | C14 | C13 | C12 | 180.0° | 179.7° |
| O17 | C14 | C15 | H151 | 0.2° | 0.3° |
| C14 | O17 | C18 | H182 | 180.0° | 180.0° |
| C14 | O17 | C18 | H183 | 60.0° | 59.9° |
| C14 | O17 | C18 | H181 | 60.0° | 60.0° |
| O17 | C14 | C13 | H131 | 0.0° | 0.3° |
| C14 | C15 | C16 | H151 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 0.7° | 0.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.7° |
| C14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C15 | C14 | C13 | H131 | 179.3° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C14 | C13 | C12 | H121 | 179.1° | 179.7° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| C15 | C16 | C11 | H161 | 180.0° | 179.3° |
| C15 | C16 | C11 | C12 | 0.5° | 0.7° |
| C15 | C16 | C11 | N10 | 179.8° | 179.4° |
| C13 | C12 | C11 | C16 | 0.8° | 0.3° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | N10 | 179.9° | 179.7° |
| C16 | C11 | C12 | N10 | 179.4° | 179.9° |
| C16 | C11 | N10 | C08 | 123.9° | 144.9° |
| C16 | C11 | C12 | H121 | 179.2° | 179.9° |
| C11 | C16 | C15 | H151 | 179.7° | 179.7° |
| C16 | C11 | N10 | H101 | 56.1° | 35.1° |
| C12 | C11 | N10 | C08 | 56.8° | 35.0° |
| C12 | C11 | C16 | H161 | 179.5° | 180.0° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| C12 | C11 | N10 | H101 | 123.2° | 145.0° |
| C11 | N10 | C08 | H101 | 180.0° | 180.0° |
| C11 | N10 | C08 | O09 | 0.0° | 5.4° |
| C11 | N10 | C08 | C06 | 179.2° | 174.6° |
| N10 | C11 | C12 | H121 | 0.2° | 0.0° |
| N10 | C11 | C16 | H161 | 0.1° | 0.1° |
| N10 | C08 | O09 | C06 | 179.2° | 180.0° |
| N10 | C08 | C06 | C05 | 123.1° | 153.6° |
| N10 | C08 | C06 | C07 | 115.0° | 86.4° |
| N10 | C08 | C06 | H061 | 3.4° | 33.6° |
| C21 | C19 | C20 | C05 | 127.0° | 120.0° |
| C21 | C19 | C20 | H191 | 116.8° | 120.0° |
| C21 | C19 | C05 | H191 | 118.7° | 120.0° |
| C21 | C19 | C05 | C06 | 83.8° | 174.5° |
| C21 | C19 | C05 | C04 | 40.2° | 65.5° |
| C21 | C19 | C20 | H201 | 180.0° | 179.9° |
| C21 | C19 | C20 | H203 | 60.0° | 60.0° |
| C21 | C19 | C20 | H202 | 60.0° | 60.0° |
| C21 | C19 | C05 | H051 | 157.7° | 54.5° |
| C19 | C21 | H213 | H212 | 120.0° | 120.0° |
| C19 | C21 | H213 | H211 | 120.0° | 120.0° |
| C19 | C21 | H212 | H211 | 120.0° | 120.0° |
| O09 | C08 | C06 | C05 | 56.1° | 26.3° |
| O09 | C08 | C06 | C07 | 65.8° | 93.6° |
| O09 | C08 | C06 | H061 | 175.8° | 146.3° |
| O09 | C08 | N10 | H101 | 180.0° | 174.6° |
| C08 | C06 | C05 | C19 | 70.4° | 60.0° |
| C08 | C06 | C05 | C07 | 117.6° | 120.0° |
| C08 | C06 | C05 | H061 | 119.7° | 120.0° |
| C08 | C06 | C07 | H061 | 118.4° | 120.1° |
| C08 | C06 | C05 | C04 | 165.6° | 180.0° |
| C08 | C06 | C07 | C02 | 155.2° | 180.0° |
| C08 | C06 | C05 | H051 | 48.0° | 60.0° |
| C08 | C06 | C07 | H071 | 34.1° | 60.0° |
| C08 | C06 | C07 | H072 | 83.8° | 60.0° |
| C06 | C08 | N10 | H101 | 0.8° | 5.5° |
| C20 | C19 | C05 | H191 | 116.4° | 120.0° |
| C20 | C19 | C05 | C06 | 151.4° | 65.5° |
| C20 | C19 | C05 | C04 | 84.7° | 54.5° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 119.9° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C20 | C19 | C05 | H051 | 32.9° | 174.5° |
| C20 | C19 | C21 | H213 | 180.0° | 174.2° |
| C20 | C19 | C21 | H212 | 60.0° | 54.2° |
| C20 | C19 | C21 | H211 | 60.0° | 65.8° |
| C19 | C05 | C06 | C04 | 124.1° | 120.0° |
| C19 | C05 | C06 | H051 | 118.4° | 120.0° |
| C19 | C05 | C06 | C07 | 172.1° | 180.0° |
| C19 | C05 | C04 | H051 | 117.4° | 120.1° |
| C19 | C05 | C04 | C03 | 170.1° | 180.0° |
| C05 | C19 | C20 | H201 | 53.0° | 60.0° |
| C05 | C19 | C20 | H203 | 67.0° | 180.0° |
| C05 | C19 | C20 | H202 | 173.0° | 60.0° |
| C19 | C05 | C04 | H041 | 70.0° | 60.0° |
| C19 | C05 | C04 | H042 | 50.2° | 60.0° |
| C19 | C05 | C06 | H061 | 49.4° | 60.0° |
| C05 | C19 | C21 | H213 | 55.3° | 54.2° |
| C05 | C19 | C21 | H212 | 175.3° | 65.8° |
| C05 | C19 | C21 | H211 | 64.7° | 174.2° |
| C05 | C06 | C07 | H061 | 122.7° | 120.0° |
| C06 | C05 | C04 | H051 | 117.5° | 120.0° |
| C05 | C06 | C07 | C02 | 36.2° | 60.0° |
| C06 | C05 | C04 | C03 | 64.8° | 60.0° |
| C06 | C05 | C04 | H041 | 55.1° | 180.0° |
| C06 | C05 | C04 | H042 | 175.3° | 60.0° |
| C05 | C06 | C07 | H071 | 84.9° | 179.9° |
| C05 | C06 | C07 | H072 | 157.2° | 59.9° |
| C06 | C05 | C19 | H191 | 34.9° | 54.5° |
| C07 | C06 | C05 | C04 | 48.0° | 60.0° |
| C06 | C07 | C02 | H071 | 121.0° | 120.0° |
| C06 | C07 | C02 | H072 | 121.0° | 120.0° |
| C06 | C07 | C02 | C03 | 39.8° | 60.0° |
| C06 | C07 | C02 | C01 | 160.4° | 180.0° |
| C06 | C07 | C02 | H021 | 80.8° | 60.0° |
| C07 | C06 | C05 | H051 | 69.6° | 60.0° |
| C06 | C07 | H071 | H072 | 116.8° | 120.0° |
| C05 | C04 | C03 | H041 | 119.9° | 120.0° |
| C05 | C04 | C03 | H042 | 119.9° | 120.0° |
| C05 | C04 | C03 | C02 | 67.0° | 60.0° |
| C05 | C04 | C03 | H031 | 173.2° | 60.0° |
| C05 | C04 | C03 | H032 | 52.7° | 180.0° |
| C05 | C04 | H041 | H042 | 120.3° | 120.0° |
| C04 | C05 | C06 | H061 | 74.7° | 60.0° |
| C04 | C05 | C19 | H191 | 158.9° | 174.5° |
| C07 | C02 | C03 | C04 | 54.1° | 60.0° |
| C07 | C02 | C03 | C01 | 122.8° | 120.0° |
| C07 | C02 | C03 | H021 | 120.6° | 120.0° |
| C07 | C02 | C01 | H021 | 118.8° | 120.0° |
| C07 | C02 | C01 | H011 | 180.0° | 60.0° |
| C07 | C02 | C01 | H012 | 60.0° | 60.0° |
| C07 | C02 | C01 | H013 | 60.0° | 180.0° |
| C07 | C02 | C03 | H031 | 173.8° | 60.0° |
| C07 | C02 | C03 | H032 | 65.7° | 180.0° |
| C02 | C07 | C06 | H061 | 86.5° | 60.0° |
| C02 | C07 | H071 | H072 | 116.8° | 120.0° |
| C04 | C03 | C02 | H031 | 119.7° | 120.0° |
| C04 | C03 | C02 | H032 | 119.8° | 120.0° |
| C04 | C03 | C02 | C01 | 176.8° | 180.0° |
| C04 | C03 | C02 | H021 | 66.5° | 60.0° |
| C04 | C03 | H031 | H032 | 120.8° | 120.0° |
| C03 | C04 | H041 | H042 | 120.3° | 120.0° |
| C03 | C04 | C05 | H051 | 52.7° | 60.0° |
| C03 | C02 | C01 | H021 | 116.8° | 120.0° |
| C03 | C02 | C01 | H011 | 55.6° | 59.9° |
| C03 | C02 | C01 | H012 | 64.4° | 179.9° |
| C03 | C02 | C01 | H013 | 175.6° | 60.0° |
| C02 | C03 | H031 | H032 | 120.8° | 120.0° |
| C02 | C03 | C04 | H041 | 52.9° | 179.9° |
| C02 | C03 | C04 | H042 | 173.1° | 60.0° |
| C03 | C02 | C07 | H071 | 81.2° | 180.0° |
| C03 | C02 | C07 | H072 | 160.8° | 59.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 63.5° | 60.0° |
| C01 | C02 | C03 | H032 | 57.0° | 60.0° |
| C01 | C02 | C07 | H071 | 39.4° | 60.0° |
| C01 | C02 | C07 | H072 | 78.6° | 60.0° |
| H121 | C12 | C13 | H131 | 0.9° | 0.3° |
| H151 | C15 | C16 | H161 | 0.3° | 0.4° |
| H182 | C18 | H183 | H181 | 120.0° | 120.0° |
| H201 | C20 | H203 | H202 | 120.0° | 120.0° |
| H201 | C20 | C19 | H191 | 63.2° | 60.1° |
| H203 | C20 | C19 | H191 | 176.7° | 60.0° |
| H202 | C20 | C19 | H191 | 56.8° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 61.2° | 179.9° |
| H012 | C01 | C02 | H021 | 178.8° | 60.1° |
| H013 | C01 | C02 | H021 | 58.8° | 59.9° |
| H021 | C02 | C03 | H031 | 53.2° | 180.0° |
| H021 | C02 | C03 | H032 | 173.7° | 60.0° |
| H021 | C02 | C07 | H071 | 158.2° | 60.0° |
| H021 | C02 | C07 | H072 | 40.2° | 179.9° |
| H031 | C03 | C04 | H041 | 66.8° | 60.0° |
| H031 | C03 | C04 | H042 | 53.3° | 179.9° |
| H032 | C03 | C04 | H041 | 172.6° | 60.0° |
| H032 | C03 | C04 | H042 | 67.2° | 60.0° |
| H041 | C04 | C05 | H051 | 172.6° | 60.0° |
| H042 | C04 | C05 | H051 | 67.2° | 180.0° |
| H051 | C05 | C06 | H061 | 167.7° | 180.0° |
| H051 | C05 | C19 | H191 | 83.5° | 65.5° |
| H061 | C06 | C07 | H071 | 152.5° | 60.1° |
| H061 | C06 | C07 | H072 | 34.5° | 179.9° |
| H191 | C19 | C21 | H213 | 63.2° | 65.9° |
| H191 | C19 | C21 | H212 | 56.8° | 174.2° |
| H191 | C19 | C21 | H211 | 176.8° | 54.2° |
| H213 | C21 | H212 | H211 | 120.0° | 120.0° |
