B6K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C14 | sing | 1.48Å | 1.50Å | |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| P3 | O3 | sing | 1.61Å | 1.63Å | |
| O32 | P3 | doub | 1.48Å | 1.51Å | |
| P3 | O33 | sing | 1.61Å | 1.52Å | |
| P3 | O31 | sing | 1.61Å | 1.51Å | |
| O4 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| O4 | P4 | sing | 1.61Å | 1.61Å | |
| O41 | P4 | doub | 1.48Å | 1.51Å | |
| P4 | O43 | sing | 1.61Å | 1.51Å | |
| P4 | O42 | sing | 1.61Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.38Å | |
| O5 | P5 | sing | 1.61Å | 1.61Å | |
| O53 | P5 | doub | 1.48Å | 1.52Å | |
| P5 | O51 | sing | 1.61Å | 1.51Å | |
| P5 | O52 | sing | 1.61Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.39Å | 1.48Å | Aromatic |
| C16 | O16 | sing | 1.36Å | 1.37Å | |
| O16 | P16 | sing | 1.61Å | 1.61Å | |
| O62 | P16 | doub | 1.48Å | 1.51Å | |
| P16 | O63 | sing | 1.61Å | 1.51Å | |
| P16 | O61 | sing | 1.61Å | 1.51Å | |
| C18 | C17 | doub | 1.39Å | 1.47Å | Aromatic |
| C17 | O17 | sing | 1.36Å | 1.36Å | |
| O17 | P17 | sing | 1.61Å | 1.62Å | |
| O73 | P17 | doub | 1.48Å | 1.52Å | |
| P17 | O71 | sing | 1.61Å | 1.50Å | |
| P17 | O72 | sing | 1.61Å | 1.51Å | |
| O18 | C18 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| P18 | O18 | sing | 1.61Å | 1.61Å | |
| O82 | P18 | doub | 1.48Å | 1.51Å | |
| O81 | P18 | sing | 1.61Å | 1.51Å | |
| P18 | O83 | sing | 1.61Å | 1.50Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å | |
| O42 | HO42 | sing | 0.97Å | 0.95Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å | |
| O51 | HO51 | sing | 0.97Å | 0.95Å | |
| O52 | HO52 | sing | 0.97Å | 0.95Å | |
| O61 | H161 | sing | 0.97Å | 0.95Å | |
| O63 | H163 | sing | 0.97Å | 0.95Å | |
| O71 | H171 | sing | 0.97Å | 0.95Å | |
| O72 | H172 | sing | 0.97Å | 0.95Å | |
| O81 | H181 | sing | 0.97Å | 0.95Å | |
| O83 | H183 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C14 | 118.7° | 120.1° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C1 | C2 | C3 | 121.9° | 119.9° |
| C1 | C2 | H2 | 119.0° | 120.1° |
| C14 | C1 | C6 | 121.2° | 120.0° |
| C1 | C14 | C19 | 120.0° | 120.1° |
| C1 | C14 | C15 | 119.3° | 120.0° |
| C1 | C6 | C5 | 122.2° | 119.9° |
| C1 | C6 | H6 | 118.9° | 120.0° |
| C3 | C2 | H2 | 119.1° | 120.0° |
| C2 | C3 | O3 | 120.6° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| O3 | C3 | C4 | 119.8° | 120.0° |
| C3 | O3 | P3 | 120.7° | 114.0° |
| C3 | C4 | O4 | 120.5° | 119.9° |
| C3 | C4 | C5 | 117.6° | 120.1° |
| O3 | P3 | O32 | 100.8° | 109.5° |
| O3 | P3 | O33 | 105.3° | 109.5° |
| O3 | P3 | O31 | 108.1° | 109.5° |
| O32 | P3 | O33 | 117.7° | 109.5° |
| O32 | P3 | O31 | 113.3° | 109.5° |
| O33 | P3 | O31 | 110.4° | 109.5° |
| P3 | O33 | HO33 | 109.5° | 114.0° |
| P3 | O31 | HO31 | 109.5° | 114.0° |
| O4 | C4 | C5 | 121.8° | 120.0° |
| C4 | O4 | P4 | 126.4° | 114.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C4 | C5 | O5 | 119.2° | 120.0° |
| O4 | P4 | O41 | 102.4° | 109.5° |
| O4 | P4 | O43 | 101.7° | 109.5° |
| O4 | P4 | O42 | 105.4° | 109.5° |
| O41 | P4 | O43 | 112.1° | 109.5° |
| O41 | P4 | O42 | 118.3° | 109.4° |
| O43 | P4 | O42 | 114.4° | 109.5° |
| P4 | O43 | HO43 | 109.5° | 114.0° |
| P4 | O42 | HO42 | 109.5° | 114.0° |
| C6 | C5 | O5 | 122.1° | 120.0° |
| C5 | C6 | H6 | 118.9° | 120.0° |
| C5 | O5 | P5 | 124.7° | 114.0° |
| O5 | P5 | O53 | 103.8° | 109.4° |
| O5 | P5 | O51 | 103.9° | 109.5° |
| O5 | P5 | O52 | 103.4° | 109.5° |
| O53 | P5 | O51 | 117.2° | 109.5° |
| O53 | P5 | O52 | 114.7° | 109.5° |
| O51 | P5 | O52 | 111.8° | 109.5° |
| P5 | O51 | HO51 | 109.5° | 114.0° |
| P5 | O52 | HO52 | 109.5° | 114.0° |
| C19 | C14 | C15 | 120.7° | 119.9° |
| C14 | C19 | C18 | 121.9° | 120.0° |
| C14 | C19 | H19 | 119.0° | 120.0° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | O16 | 124.4° | 120.0° |
| C17 | C16 | O16 | 116.0° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.1° |
| C16 | C17 | O17 | 121.5° | 120.0° |
| C16 | O16 | P16 | 128.5° | 114.0° |
| O16 | P16 | O62 | 106.9° | 109.5° |
| O16 | P16 | O63 | 106.2° | 109.4° |
| O16 | P16 | O61 | 98.3° | 109.5° |
| O62 | P16 | O63 | 113.9° | 109.5° |
| O62 | P16 | O61 | 116.7° | 109.5° |
| O63 | P16 | O61 | 112.7° | 109.5° |
| P16 | O63 | H163 | 109.5° | 114.0° |
| P16 | O61 | H161 | 109.5° | 114.0° |
| C18 | C17 | O17 | 119.7° | 119.9° |
| C17 | C18 | O18 | 117.1° | 120.0° |
| C17 | C18 | C19 | 118.3° | 120.0° |
| C17 | O17 | P17 | 118.9° | 114.0° |
| O17 | P17 | O73 | 103.4° | 109.5° |
| O17 | P17 | O71 | 100.1° | 109.5° |
| O17 | P17 | O72 | 110.1° | 109.4° |
| O73 | P17 | O71 | 115.9° | 109.5° |
| O73 | P17 | O72 | 113.1° | 109.5° |
| O71 | P17 | O72 | 112.7° | 109.5° |
| P17 | O71 | H171 | 109.5° | 114.0° |
| P17 | O72 | H172 | 109.5° | 114.0° |
| O18 | C18 | C19 | 124.5° | 120.0° |
| C18 | O18 | P18 | 127.1° | 114.0° |
| C18 | C19 | H19 | 119.0° | 120.0° |
| O18 | P18 | O82 | 106.1° | 109.5° |
| O18 | P18 | O81 | 102.3° | 109.4° |
| O18 | P18 | O83 | 104.1° | 109.5° |
| O82 | P18 | O81 | 113.2° | 109.5° |
| O82 | P18 | O83 | 116.2° | 109.5° |
| O81 | P18 | O83 | 113.3° | 109.5° |
| P18 | O81 | H181 | 109.5° | 114.0° |
| P18 | O83 | H183 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C14 | C6 | 179.2° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O3 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C6 | C5 | 1.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.0° | 179.7° |
| C2 | C1 | C14 | C19 | 33.2° | 180.0° |
| C2 | C1 | C14 | C15 | 147.0° | 0.3° |
| C14 | C1 | C2 | C3 | 179.9° | 180.0° |
| C14 | C1 | C2 | H2 | 0.2° | 0.1° |
| C14 | C1 | C6 | C5 | 179.7° | 179.8° |
| C14 | C1 | C6 | H6 | 0.3° | 0.0° |
| C1 | C14 | C19 | C15 | 179.8° | 179.7° |
| C1 | C14 | C15 | C16 | 179.5° | 180.0° |
| C1 | C14 | C15 | H15 | 0.5° | 0.1° |
| C1 | C14 | C19 | C18 | 179.6° | 179.7° |
| C1 | C14 | C19 | H19 | 0.5° | 0.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | H2 | 179.4° | 179.8° |
| C1 | C6 | C5 | C4 | 1.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | O5 | 179.5° | 179.8° |
| C6 | C1 | C14 | C19 | 147.6° | 0.3° |
| C6 | C1 | C14 | C15 | 32.2° | 180.0° |
| C2 | C3 | O3 | C4 | 178.7° | 179.9° |
| C2 | C3 | O3 | P3 | 76.3° | 74.5° |
| C2 | C3 | C4 | O4 | 178.3° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| H2 | C2 | C3 | O3 | 0.6° | 0.1° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| C3 | O3 | P3 | O32 | 175.5° | 56.3° |
| C3 | O3 | P3 | O33 | 52.6° | 63.7° |
| C3 | O3 | P3 | O31 | 65.4° | 176.3° |
| O3 | C3 | C4 | O4 | 3.0° | 0.0° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C4 | C3 | O3 | P3 | 102.4° | 105.6° |
| C3 | C4 | O4 | C5 | 176.9° | 180.0° |
| C3 | C4 | O4 | P4 | 98.8° | 87.3° |
| C3 | C4 | C5 | C6 | 1.6° | 0.3° |
| C3 | C4 | C5 | O5 | 179.6° | 180.0° |
| O3 | P3 | O32 | O33 | 113.8° | 120.0° |
| O3 | P3 | O32 | O31 | 115.2° | 120.0° |
| O3 | P3 | O33 | O31 | 116.5° | 120.0° |
| O3 | P3 | O31 | HO31 | 110.8° | 180.0° |
| O3 | P3 | O33 | HO33 | 111.3° | 65.0° |
| O32 | P3 | O33 | O31 | 132.2° | 120.0° |
| O32 | P3 | O31 | HO31 | 0.0° | 60.0° |
| O32 | P3 | O33 | HO33 | 0.0° | 175.0° |
| O33 | P3 | O31 | HO31 | 134.5° | 60.0° |
| O31 | P3 | O33 | HO33 | 132.2° | 55.0° |
| C4 | O4 | P4 | O41 | 105.5° | 55.2° |
| C4 | O4 | P4 | O43 | 138.5° | 64.9° |
| C4 | O4 | P4 | O42 | 18.9° | 175.1° |
| O4 | C4 | C5 | C6 | 178.6° | 179.7° |
| O4 | C4 | C5 | O5 | 3.4° | 0.0° |
| C5 | C4 | O4 | P4 | 84.3° | 92.7° |
| C4 | C5 | C6 | O5 | 177.9° | 179.7° |
| C4 | C5 | O5 | P5 | 113.9° | 105.0° |
| C4 | C5 | C6 | H6 | 178.4° | 179.7° |
| O4 | P4 | O41 | O43 | 108.2° | 120.0° |
| O4 | P4 | O41 | O42 | 115.3° | 120.0° |
| O4 | P4 | O43 | O42 | 113.0° | 120.0° |
| O4 | P4 | O42 | HO42 | 113.7° | 180.0° |
| O4 | P4 | O43 | HO43 | 108.7° | 55.5° |
| O41 | P4 | O43 | O42 | 138.3° | 120.0° |
| O41 | P4 | O42 | HO42 | 0.0° | 60.0° |
| O41 | P4 | O43 | HO43 | 0.0° | 175.5° |
| O43 | P4 | O42 | HO42 | 135.5° | 60.0° |
| O42 | P4 | O43 | HO43 | 138.3° | 64.5° |
| C6 | C5 | O5 | P5 | 68.1° | 75.3° |
| C5 | O5 | P5 | O53 | 60.7° | 55.0° |
| C5 | O5 | P5 | O51 | 62.4° | 175.0° |
| C5 | O5 | P5 | O52 | 179.3° | 65.0° |
| O5 | C5 | C6 | H6 | 0.5° | 0.0° |
| O5 | P5 | O53 | O51 | 113.9° | 120.0° |
| O5 | P5 | O53 | O52 | 112.1° | 120.0° |
| O5 | P5 | O51 | O52 | 110.9° | 120.0° |
| O5 | P5 | O51 | HO51 | 113.8° | 180.0° |
| O5 | P5 | O52 | HO52 | 112.3° | 60.0° |
| O53 | P5 | O51 | O52 | 135.3° | 120.0° |
| O53 | P5 | O51 | HO51 | 0.0° | 60.0° |
| O53 | P5 | O52 | HO52 | 0.0° | 180.0° |
| O51 | P5 | O52 | HO52 | 136.5° | 60.0° |
| O52 | P5 | O51 | HO51 | 135.3° | 60.0° |
| C19 | C14 | C15 | C16 | 0.7° | 0.3° |
| C19 | C14 | C15 | H15 | 179.3° | 179.8° |
| C14 | C19 | C18 | C17 | 0.9° | 0.5° |
| C14 | C19 | C18 | O18 | 178.4° | 179.7° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.9° | 0.0° |
| C14 | C15 | C16 | O16 | 179.3° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.6° |
| C15 | C14 | C19 | H19 | 179.7° | 179.7° |
| C15 | C16 | C17 | O16 | 178.5° | 180.0° |
| C15 | C16 | O16 | P16 | 35.6° | 74.6° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | O17 | 179.3° | 179.9° |
| H15 | C15 | C16 | C17 | 179.1° | 179.9° |
| H15 | C15 | C16 | O16 | 0.7° | 0.1° |
| C17 | C16 | O16 | P16 | 146.1° | 105.4° |
| C16 | C17 | C18 | O17 | 179.0° | 179.9° |
| C16 | C17 | O17 | P17 | 91.9° | 86.8° |
| C16 | C17 | C18 | O18 | 178.3° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.2° |
| C16 | O16 | P16 | O62 | 5.7° | 55.2° |
| C16 | O16 | P16 | O63 | 116.3° | 175.2° |
| C16 | O16 | P16 | O61 | 127.0° | 64.9° |
| O16 | C16 | C17 | C18 | 178.8° | 180.0° |
| O16 | C16 | C17 | O17 | 2.2° | 0.1° |
| O16 | P16 | O62 | O63 | 117.0° | 120.0° |
| O16 | P16 | O62 | O61 | 108.8° | 120.0° |
| O16 | P16 | O63 | O61 | 106.6° | 119.9° |
| O16 | P16 | O61 | H161 | 113.7° | 60.0° |
| O16 | P16 | O63 | H163 | 117.5° | 180.0° |
| O62 | P16 | O63 | O61 | 136.0° | 120.0° |
| O62 | P16 | O61 | H161 | 0.0° | 180.0° |
| O62 | P16 | O63 | H163 | 0.0° | 60.0° |
| O63 | P16 | O61 | H161 | 134.7° | 60.0° |
| O61 | P16 | O63 | H163 | 135.9° | 60.0° |
| C18 | C17 | O17 | P17 | 87.1° | 93.3° |
| C17 | C18 | O18 | C19 | 177.6° | 179.8° |
| C17 | C18 | O18 | P18 | 121.5° | 121.6° |
| C17 | C18 | C19 | H19 | 179.1° | 179.7° |
| C17 | O17 | P17 | O73 | 55.4° | 53.1° |
| C17 | O17 | P17 | O71 | 175.4° | 173.1° |
| C17 | O17 | P17 | O72 | 65.7° | 66.9° |
| O17 | C17 | C18 | O18 | 0.7° | 0.1° |
| O17 | C17 | C18 | C19 | 178.4° | 179.7° |
| O17 | P17 | O73 | O71 | 108.5° | 120.0° |
| O17 | P17 | O73 | O72 | 119.1° | 120.0° |
| O17 | P17 | O71 | O72 | 117.0° | 119.9° |
| O17 | P17 | O71 | H171 | 110.5° | 180.0° |
| O17 | P17 | O72 | H172 | 115.2° | 55.8° |
| O73 | P17 | O71 | O72 | 132.6° | 120.0° |
| O73 | P17 | O71 | H171 | 0.0° | 60.0° |
| O73 | P17 | O72 | H172 | 0.0° | 175.8° |
| O71 | P17 | O72 | H172 | 133.9° | 64.1° |
| O72 | P17 | O71 | H171 | 132.5° | 60.0° |
| C18 | O18 | P18 | O82 | 94.4° | 53.2° |
| C18 | O18 | P18 | O81 | 146.8° | 66.8° |
| C18 | O18 | P18 | O83 | 28.7° | 173.3° |
| O18 | C18 | C19 | H19 | 1.5° | 0.0° |
| C19 | C18 | O18 | P18 | 60.9° | 58.7° |
| O18 | P18 | O82 | O81 | 111.3° | 120.0° |
| O18 | P18 | O82 | O83 | 115.1° | 120.0° |
| O18 | P18 | O81 | O83 | 111.4° | 120.0° |
| O18 | P18 | O81 | H181 | 113.7° | 60.0° |
| O18 | P18 | O83 | H183 | 116.2° | 180.0° |
| O82 | P18 | O81 | O83 | 134.9° | 120.0° |
| O82 | P18 | O81 | H181 | 0.0° | 180.0° |
| O82 | P18 | O83 | H183 | 0.0° | 60.0° |
| O81 | P18 | O83 | H183 | 133.5° | 60.0° |
| O83 | P18 | O81 | H181 | 134.9° | 60.0° |
