YQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O25 | sing | 1.43Å | 1.43Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C19 | doub | 1.35Å | 1.38Å | |
| C02 | C03 | sing | 1.41Å | 1.40Å | |
| C03 | C04 | doub | 1.41Å | 1.47Å | |
| C03 | C16 | sing | 1.42Å | 1.41Å | |
| C04 | N20 | sing | 1.32Å | 1.31Å | |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| C05 | N20 | doub | 1.33Å | 1.34Å | |
| C05 | C15 | sing | 1.40Å | 1.38Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C07 | C10 | sing | 1.51Å | 1.51Å | |
| C07 | O32 | sing | 1.43Å | 1.43Å | |
| C08 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N21 | sing | 1.40Å | 1.40Å | |
| C09 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O26 | doub | 1.21Å | 1.22Å | |
| C10 | N21 | sing | 1.34Å | 1.34Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O27 | doub | 1.22Å | 1.22Å | |
| C15 | O28 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.36Å | 1.39Å | |
| C16 | O29 | sing | 1.36Å | 1.35Å | |
| C17 | N22 | sing | 1.36Å | 1.32Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | N22 | sing | 1.36Å | 1.32Å | |
| O23 | P31 | doub | 1.48Å | 1.60Å | |
| O24 | P31 | sing | 1.61Å | 1.48Å | |
| O25 | P31 | sing | 1.61Å | 1.60Å | |
| O30 | P31 | sing | 1.61Å | 1.61Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O28 | H2 | sing | 0.97Å | 0.95Å | |
| O29 | H3 | sing | 0.97Å | 0.95Å | |
| O30 | H4 | sing | 0.97Å | 0.95Å | |
| O32 | H321 | sing | 0.97Å | 0.95Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C01 | C02 | 109.7° | 109.5° |
| C01 | O25 | P31 | 122.5° | 123.0° |
| O25 | C01 | H011 | 109.4° | 109.5° |
| O25 | C01 | H012 | 109.4° | 109.5° |
| C01 | C02 | C19 | 121.6° | 120.3° |
| C01 | C02 | C03 | 119.3° | 120.3° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C19 | C02 | C03 | 119.1° | 119.3° |
| C02 | C19 | N22 | 121.2° | 120.8° |
| C02 | C19 | H191 | 119.4° | 119.6° |
| C02 | C03 | C04 | 121.0° | 120.7° |
| C02 | C03 | C16 | 117.8° | 118.6° |
| C04 | C03 | C16 | 121.2° | 120.7° |
| C03 | C04 | N20 | 118.3° | 120.0° |
| C03 | C04 | H041 | 120.8° | 120.0° |
| C03 | C16 | C17 | 119.1° | 119.2° |
| C03 | C16 | O29 | 119.8° | 120.4° |
| C04 | N20 | C05 | 123.7° | 120.0° |
| N20 | C04 | H041 | 120.8° | 120.0° |
| C06 | C05 | N20 | 122.1° | 120.0° |
| C06 | C05 | C15 | 120.8° | 120.1° |
| C05 | C06 | C07 | 114.5° | 109.5° |
| C05 | C06 | H061 | 108.2° | 109.5° |
| C05 | C06 | H062 | 108.2° | 109.5° |
| N20 | C05 | C15 | 116.4° | 120.0° |
| C05 | C15 | O27 | 119.6° | 120.0° |
| C05 | C15 | O28 | 121.0° | 120.0° |
| C06 | C07 | C08 | 112.4° | 110.5° |
| C06 | C07 | C10 | 112.6° | 110.5° |
| C06 | C07 | O32 | 110.7° | 110.5° |
| C07 | C06 | H061 | 108.2° | 109.4° |
| C07 | C06 | H062 | 108.2° | 109.5° |
| C08 | C07 | C10 | 104.6° | 104.1° |
| C08 | C07 | O32 | 109.5° | 110.6° |
| C07 | C08 | C14 | 133.3° | 132.9° |
| C07 | C08 | C09 | 106.0° | 106.3° |
| C10 | C07 | O32 | 106.7° | 110.5° |
| C07 | C10 | O26 | 126.4° | 126.5° |
| C07 | C10 | N21 | 106.8° | 107.1° |
| C07 | O32 | H321 | 109.5° | 114.0° |
| C14 | C08 | C09 | 120.6° | 120.8° |
| C08 | C14 | C13 | 119.9° | 119.9° |
| C08 | C14 | H141 | 120.0° | 120.1° |
| C08 | C09 | N21 | 110.0° | 110.2° |
| C08 | C09 | C11 | 119.2° | 118.9° |
| N21 | C09 | C11 | 130.8° | 130.9° |
| C09 | N21 | C10 | 112.5° | 112.3° |
| C09 | N21 | H211 | 123.8° | 123.8° |
| C09 | C11 | C12 | 120.0° | 120.2° |
| C09 | C11 | H111 | 120.0° | 119.9° |
| O26 | C10 | N21 | 126.8° | 126.4° |
| C10 | N21 | H211 | 123.7° | 123.9° |
| C11 | C12 | C13 | 120.4° | 120.4° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 119.8° | 119.8° |
| C12 | C13 | C14 | 119.8° | 119.8° |
| C13 | C12 | H121 | 119.8° | 119.8° |
| C12 | C13 | H131 | 120.1° | 120.1° |
| C14 | C13 | H131 | 120.1° | 120.1° |
| C13 | C14 | H141 | 120.1° | 120.0° |
| O27 | C15 | O28 | 119.4° | 120.0° |
| C15 | O28 | H2 | 109.5° | 114.0° |
| C17 | C16 | O29 | 121.1° | 120.4° |
| C16 | C17 | N22 | 120.6° | 120.6° |
| C16 | C17 | C18 | 119.7° | 119.7° |
| C16 | O29 | H3 | 109.5° | 114.0° |
| N22 | C17 | C18 | 119.7° | 119.7° |
| C17 | N22 | C19 | 122.1° | 121.5° |
| C17 | N22 | H221 | 118.9° | 119.3° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| N22 | C19 | H191 | 119.4° | 119.6° |
| C19 | N22 | H221 | 119.0° | 119.2° |
| O23 | P31 | O24 | 110.0° | 109.5° |
| O23 | P31 | O25 | 109.6° | 109.5° |
| O23 | P31 | O30 | 110.4° | 109.5° |
| O24 | P31 | O25 | 108.5° | 109.5° |
| O24 | P31 | O30 | 108.8° | 109.5° |
| P31 | O24 | H1 | 109.5° | 113.9° |
| O25 | P31 | O30 | 109.6° | 109.5° |
| P31 | O30 | H4 | 109.5° | 114.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C01 | C02 | H011 | 120.1° | 120.0° |
| O25 | C01 | C02 | H012 | 120.0° | 120.0° |
| O25 | C01 | C02 | C19 | 99.7° | 0.0° |
| O25 | C01 | C02 | C03 | 80.9° | 179.8° |
| C01 | O25 | P31 | O23 | 176.1° | 55.0° |
| C01 | O25 | P31 | O24 | 56.0° | 175.0° |
| C01 | O25 | P31 | O30 | 62.6° | 65.0° |
| O25 | C01 | H011 | H012 | 119.9° | 120.0° |
| C01 | C02 | C19 | C03 | 179.4° | 179.7° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C01 | C02 | C03 | C16 | 179.8° | 180.0° |
| C01 | C02 | C19 | N22 | 179.9° | 179.7° |
| C02 | C01 | O25 | P31 | 148.5° | 180.0° |
| C02 | C01 | H011 | H012 | 119.9° | 120.0° |
| C01 | C02 | C19 | H191 | 0.1° | 0.0° |
| C19 | C02 | C03 | C04 | 179.5° | 179.7° |
| C19 | C02 | C03 | C16 | 0.4° | 0.3° |
| C02 | C19 | N22 | C17 | 0.6° | 0.6° |
| C02 | C19 | N22 | H191 | 180.0° | 179.7° |
| C19 | C02 | C01 | H011 | 140.2° | 120.0° |
| C19 | C02 | C01 | H012 | 20.3° | 120.0° |
| C02 | C19 | N22 | H221 | 179.4° | 179.8° |
| C02 | C03 | C04 | C16 | 179.8° | 180.0° |
| C02 | C03 | C04 | N20 | 167.8° | 180.0° |
| C02 | C03 | C16 | C17 | 0.2° | 0.0° |
| C02 | C03 | C16 | O29 | 179.8° | 180.0° |
| C03 | C02 | C19 | N22 | 0.6° | 0.6° |
| C03 | C02 | C01 | H011 | 39.2° | 59.7° |
| C03 | C02 | C01 | H012 | 159.1° | 60.3° |
| C02 | C03 | C04 | H041 | 12.2° | 0.0° |
| C03 | C02 | C19 | H191 | 179.5° | 179.7° |
| C03 | C04 | N20 | H041 | 180.0° | 180.0° |
| C03 | C04 | N20 | C05 | 180.0° | 174.1° |
| C04 | C03 | C16 | C17 | 179.7° | 180.0° |
| C04 | C03 | C16 | O29 | 0.3° | 0.0° |
| C16 | C03 | C04 | N20 | 12.0° | 0.0° |
| C03 | C16 | C17 | O29 | 179.9° | 180.0° |
| C03 | C16 | C17 | N22 | 0.2° | 0.1° |
| C03 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C03 | C04 | H041 | 168.0° | 180.0° |
| C03 | C16 | O29 | H3 | 180.0° | 180.0° |
| C04 | N20 | C05 | C06 | 19.5° | 5.9° |
| C04 | N20 | C05 | C15 | 170.0° | 174.2° |
| C06 | C05 | N20 | C15 | 170.5° | 180.0° |
| C05 | C06 | C07 | H061 | 120.7° | 120.0° |
| C05 | C06 | C07 | H062 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 60.8° | 178.1° |
| C05 | C06 | C07 | C10 | 57.0° | 67.2° |
| C05 | C06 | C07 | O32 | 176.3° | 55.4° |
| C06 | C05 | C15 | O27 | 151.0° | 5.2° |
| C06 | C05 | C15 | O28 | 29.0° | 174.9° |
| C05 | C06 | H061 | H062 | 117.7° | 120.0° |
| N20 | C05 | C06 | C07 | 88.8° | 85.6° |
| N20 | C05 | C15 | O27 | 19.7° | 174.9° |
| N20 | C05 | C15 | O28 | 160.3° | 5.1° |
| C05 | N20 | C04 | H041 | 0.0° | 5.9° |
| N20 | C05 | C06 | H061 | 150.5° | 154.5° |
| N20 | C05 | C06 | H062 | 32.0° | 34.5° |
| C15 | C05 | C06 | C07 | 81.4° | 94.4° |
| C05 | C15 | O27 | O28 | 180.0° | 180.0° |
| C15 | C05 | C06 | H061 | 39.4° | 25.5° |
| C15 | C05 | C06 | H062 | 157.9° | 145.6° |
| C05 | C15 | O28 | H2 | 180.0° | 180.0° |
| C06 | C07 | C08 | C10 | 122.4° | 118.7° |
| C06 | C07 | C08 | O32 | 123.5° | 122.6° |
| C06 | C07 | C10 | O32 | 121.6° | 122.6° |
| C06 | C07 | C08 | C14 | 57.6° | 61.3° |
| C06 | C07 | C08 | C09 | 123.0° | 118.7° |
| C06 | C07 | C10 | O26 | 58.2° | 61.3° |
| C06 | C07 | C10 | N21 | 123.3° | 118.9° |
| C07 | C06 | H061 | H062 | 117.7° | 120.0° |
| C06 | C07 | O32 | H321 | 101.6° | 59.3° |
| C08 | C07 | C10 | O32 | 116.1° | 118.8° |
| C07 | C08 | C14 | C09 | 179.3° | 179.9° |
| C07 | C08 | C09 | N21 | 0.0° | 0.3° |
| C07 | C08 | C09 | C11 | 179.6° | 180.0° |
| C08 | C07 | C10 | O26 | 179.4° | 180.0° |
| C08 | C07 | C10 | N21 | 1.0° | 0.2° |
| C07 | C08 | C14 | C13 | 179.6° | 180.0° |
| C08 | C07 | C06 | H061 | 59.9° | 61.9° |
| C08 | C07 | C06 | H062 | 178.4° | 58.1° |
| C07 | C08 | C14 | H141 | 0.4° | 0.0° |
| C08 | C07 | O32 | H321 | 133.9° | 178.0° |
| C10 | C07 | C08 | C14 | 180.0° | 180.0° |
| C10 | C07 | C08 | C09 | 0.6° | 0.0° |
| C07 | C10 | N21 | C09 | 1.0° | 0.4° |
| C07 | C10 | O26 | N21 | 178.1° | 179.7° |
| C10 | C07 | C06 | H061 | 177.7° | 52.8° |
| C10 | C07 | C06 | H062 | 63.8° | 172.8° |
| C07 | C10 | N21 | H211 | 179.0° | 179.8° |
| C10 | C07 | O32 | H321 | 21.1° | 63.3° |
| O32 | C07 | C08 | C14 | 65.9° | 61.4° |
| O32 | C07 | C08 | C09 | 113.5° | 118.7° |
| O32 | C07 | C10 | O26 | 63.4° | 61.2° |
| O32 | C07 | C10 | N21 | 115.1° | 118.6° |
| O32 | C07 | C06 | H061 | 62.9° | 175.3° |
| O32 | C07 | C06 | H062 | 55.6° | 64.6° |
| C14 | C08 | C09 | N21 | 179.5° | 179.8° |
| C14 | C08 | C09 | C11 | 0.2° | 0.0° |
| C08 | C14 | C13 | C12 | 0.3° | 0.1° |
| C08 | C14 | C13 | H141 | 180.0° | 180.0° |
| C08 | C14 | C13 | H131 | 179.7° | 180.0° |
| C08 | C09 | N21 | C11 | 179.6° | 179.7° |
| C08 | C09 | N21 | C10 | 0.7° | 0.4° |
| C08 | C09 | C11 | C12 | 0.1° | 0.0° |
| C09 | C08 | C14 | C13 | 0.3° | 0.1° |
| C08 | C09 | C11 | H111 | 179.9° | 180.0° |
| C09 | C08 | C14 | H141 | 179.6° | 180.0° |
| C08 | C09 | N21 | H211 | 179.4° | 179.7° |
| C09 | N21 | C10 | O26 | 179.5° | 179.9° |
| C09 | N21 | C10 | H211 | 180.0° | 179.8° |
| N21 | C09 | C11 | C12 | 179.5° | 179.7° |
| N21 | C09 | C11 | H111 | 0.5° | 0.3° |
| C11 | C09 | N21 | C10 | 179.7° | 179.8° |
| C09 | C11 | C12 | H111 | 180.0° | 180.0° |
| C09 | C11 | C12 | C13 | 0.1° | 0.0° |
| C09 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C09 | N21 | H211 | 0.3° | 0.0° |
| O26 | C10 | N21 | H211 | 0.5° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.6° | 179.9° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| O27 | C15 | O28 | H2 | 0.0° | 0.0° |
| C16 | C17 | N22 | C18 | 179.8° | 180.0° |
| C16 | C17 | N22 | C19 | 0.4° | 0.4° |
| C16 | C17 | C18 | H182 | 180.0° | 90.0° |
| C16 | C17 | C18 | H181 | 60.0° | 150.0° |
| C16 | C17 | C18 | H183 | 60.0° | 30.0° |
| C17 | C16 | O29 | H3 | 0.1° | 0.0° |
| C16 | C17 | N22 | H221 | 179.5° | 180.0° |
| O29 | C16 | C17 | N22 | 179.8° | 180.0° |
| O29 | C16 | C17 | C18 | 0.0° | 0.0° |
| C17 | N22 | C19 | H221 | 180.0° | 179.6° |
| N22 | C17 | C18 | H182 | 0.2° | 90.0° |
| N22 | C17 | C18 | H181 | 119.8° | 30.0° |
| N22 | C17 | C18 | H183 | 120.2° | 150.0° |
| C17 | N22 | C19 | H191 | 179.4° | 179.7° |
| C18 | C17 | N22 | C19 | 179.8° | 179.7° |
| C17 | C18 | H182 | H181 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C18 | C17 | N22 | H221 | 0.3° | 0.1° |
| O23 | P31 | O24 | O25 | 119.9° | 120.0° |
| O23 | P31 | O24 | O30 | 121.1° | 120.0° |
| O23 | P31 | O25 | O30 | 121.3° | 120.0° |
| O23 | P31 | O30 | H4 | 0.0° | 180.0° |
| O23 | P31 | O24 | H1 | 0.0° | 60.0° |
| O24 | P31 | O25 | O30 | 118.6° | 120.0° |
| O24 | P31 | O30 | H4 | 120.8° | 59.9° |
| P31 | O25 | C01 | H011 | 28.5° | 60.0° |
| P31 | O25 | C01 | H012 | 91.4° | 60.0° |
| O25 | P31 | O30 | H4 | 120.8° | 60.0° |
| O25 | P31 | O24 | H1 | 119.8° | 180.0° |
| O30 | P31 | O24 | H1 | 121.1° | 60.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.0° |
| H121 | C12 | C13 | H131 | 0.2° | 0.0° |
| H131 | C13 | C14 | H141 | 0.4° | 0.0° |
| H182 | C18 | H181 | H183 | 120.0° | 120.0° |
| H191 | C19 | N22 | H221 | 0.6° | 0.1° |
