YOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | CGA | sing | 1.34Å | 1.30Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| CGA | O2A | doub | 1.21Å | 1.24Å | |
| CGA | CBA | sing | 1.51Å | 1.42Å | |
| CBA | CAA | sing | 1.53Å | 1.56Å | |
| CBA | HBA1 | sing | 1.09Å | 1.10Å | |
| CBA | HBA2 | sing | 1.09Å | 1.10Å | |
| CAA | CC5 | sing | 1.51Å | 1.51Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CC5 | CC4 | doub | 1.39Å | 1.43Å | Aromatic |
| CC5 | CC6 | sing | 1.37Å | 1.40Å | Aromatic |
| CC4 | CC3 | sing | 1.37Å | 1.41Å | Aromatic |
| CC4 | HC4 | sing | 1.08Å | 1.08Å | |
| CC3 | CC2 | doub | 1.41Å | 1.41Å | Aromatic |
| CC3 | HC3 | sing | 1.08Å | 1.08Å | |
| CC2 | NB | sing | 1.37Å | 1.41Å | |
| CC2 | CC1 | sing | 1.38Å | 1.41Å | Aromatic |
| NB | FE | sing | 1.87Å | 2.18Å | |
| NB | CB | doub | 1.30Å | 1.29Å | |
| FE | OB | sing | 1.78Å | 1.96Å | |
| FE | OA | sing | 1.78Å | 1.91Å | |
| FE | NA | sing | 1.87Å | 2.13Å | |
| OB | CB2 | sing | 1.33Å | 1.35Å | |
| CB2 | CB1 | sing | 1.40Å | 1.45Å | Aromatic |
| CB2 | CB3 | doub | 1.40Å | 1.41Å | Aromatic |
| CB1 | CB6 | doub | 1.40Å | 1.40Å | Aromatic |
| CB1 | CB | sing | 1.46Å | 1.42Å | |
| CB6 | CB5 | sing | 1.38Å | 1.39Å | Aromatic |
| CB6 | HB6 | sing | 1.08Å | 1.08Å | |
| CB5 | CB4 | doub | 1.39Å | 1.40Å | Aromatic |
| CB5 | HB5 | sing | 1.08Å | 1.08Å | |
| CB4 | CB3 | sing | 1.38Å | 1.41Å | Aromatic |
| CB4 | HB4 | sing | 1.08Å | 1.08Å | |
| CB3 | HB3 | sing | 1.08Å | 1.08Å | |
| CB | HB | sing | 1.09Å | 1.08Å | |
| OA | CA2 | sing | 1.33Å | 1.36Å | |
| CA2 | CA3 | doub | 1.40Å | 1.43Å | Aromatic |
| CA2 | CA1 | sing | 1.40Å | 1.45Å | Aromatic |
| CA3 | CA4 | sing | 1.38Å | 1.42Å | Aromatic |
| CA3 | HA3 | sing | 1.08Å | 1.08Å | |
| CA4 | CA5 | doub | 1.39Å | 1.42Å | Aromatic |
| CA4 | HA4 | sing | 1.08Å | 1.08Å | |
| CA5 | CA6 | sing | 1.38Å | 1.43Å | Aromatic |
| CA5 | HA5 | sing | 1.08Å | 1.08Å | |
| CA6 | CA1 | doub | 1.40Å | 1.43Å | Aromatic |
| CA6 | HA6 | sing | 1.08Å | 1.08Å | |
| CA1 | CA | sing | 1.46Å | 1.43Å | |
| CA | NA | doub | 1.30Å | 1.31Å | |
| CA | HA | sing | 1.09Å | 1.08Å | |
| NA | CC1 | sing | 1.37Å | 1.42Å | |
| CC1 | CC6 | doub | 1.41Å | 1.41Å | Aromatic |
| CC6 | HC6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CGA | O1A | H1A | 109.5° | 120.0° |
| O1A | CGA | O2A | 118.3° | 120.0° |
| O1A | CGA | CBA | 118.4° | 120.0° |
| O2A | CGA | CBA | 123.3° | 120.0° |
| CGA | CBA | CAA | 111.7° | 109.5° |
| CGA | CBA | HBA1 | 108.3° | 109.5° |
| CGA | CBA | HBA2 | 108.8° | 109.5° |
| CAA | CBA | HBA1 | 108.3° | 109.5° |
| CAA | CBA | HBA2 | 108.7° | 109.5° |
| CBA | CAA | CC5 | 109.0° | 109.5° |
| CBA | CAA | HAA1 | 109.7° | 109.5° |
| CBA | CAA | HAA2 | 109.6° | 109.5° |
| HBA1 | CBA | HBA2 | 111.2° | 109.5° |
| CC5 | CAA | HAA1 | 109.8° | 109.5° |
| CC5 | CAA | HAA2 | 109.6° | 109.5° |
| CAA | CC5 | CC4 | 117.2° | 119.9° |
| CAA | CC5 | CC6 | 119.4° | 119.8° |
| HAA1 | CAA | HAA2 | 109.1° | 109.4° |
| CC4 | CC5 | CC6 | 123.4° | 120.3° |
| CC5 | CC4 | CC3 | 118.7° | 120.2° |
| CC5 | CC4 | HC4 | 120.7° | 120.0° |
| CC5 | CC6 | CC1 | 117.4° | 120.4° |
| CC5 | CC6 | HC6 | 121.3° | 119.8° |
| CC3 | CC4 | HC4 | 120.7° | 119.9° |
| CC4 | CC3 | CC2 | 118.2° | 120.4° |
| CC4 | CC3 | HC3 | 120.9° | 119.8° |
| CC2 | CC3 | HC3 | 120.9° | 119.8° |
| CC3 | CC2 | NB | 119.7° | 124.6° |
| CC3 | CC2 | CC1 | 122.4° | 119.4° |
| NB | CC2 | CC1 | 117.9° | 116.0° |
| CC2 | NB | FE | 109.3° | 110.3° |
| CC2 | NB | CB | 127.6° | 125.3° |
| CC2 | CC1 | NA | 111.1° | 115.9° |
| CC2 | CC1 | CC6 | 120.0° | 119.3° |
| FE | NB | CB | 123.1° | 124.4° |
| NB | FE | OB | 86.5° | 96.5° |
| NB | FE | OA | 113.1° | 175.9° |
| NB | FE | NA | 73.6° | 87.5° |
| NB | CB | CB1 | 129.1° | 125.6° |
| NB | CB | HB | 115.4° | 117.0° |
| OB | FE | OA | 95.5° | 79.5° |
| OB | FE | NA | 156.2° | 176.0° |
| FE | OB | CB2 | 132.6° | 129.0° |
| OA | FE | NA | 80.9° | 96.6° |
| FE | OA | CA2 | 131.3° | 128.9° |
| FE | NA | CA | 125.4° | 124.3° |
| FE | NA | CC1 | 113.9° | 110.3° |
| OB | CB2 | CB1 | 121.7° | 123.3° |
| OB | CB2 | CB3 | 117.1° | 118.0° |
| CB1 | CB2 | CB3 | 121.2° | 118.8° |
| CB2 | CB1 | CB6 | 118.5° | 120.0° |
| CB2 | CB1 | CB | 123.1° | 121.2° |
| CB2 | CB3 | CB4 | 117.8° | 120.7° |
| CB2 | CB3 | HB3 | 121.1° | 119.6° |
| CB6 | CB1 | CB | 118.3° | 118.8° |
| CB1 | CB6 | CB5 | 120.3° | 120.2° |
| CB1 | CB6 | HB6 | 119.8° | 119.8° |
| CB1 | CB | HB | 115.4° | 117.4° |
| CB5 | CB6 | HB6 | 119.9° | 119.9° |
| CB6 | CB5 | CB4 | 121.0° | 119.9° |
| CB6 | CB5 | HB5 | 119.5° | 120.0° |
| CB4 | CB5 | HB5 | 119.5° | 120.1° |
| CB5 | CB4 | CB3 | 121.2° | 120.4° |
| CB5 | CB4 | HB4 | 119.4° | 119.8° |
| CB3 | CB4 | HB4 | 119.4° | 119.8° |
| CB4 | CB3 | HB3 | 121.1° | 119.6° |
| OA | CA2 | CA3 | 119.6° | 118.0° |
| OA | CA2 | CA1 | 118.0° | 123.2° |
| CA3 | CA2 | CA1 | 122.3° | 118.7° |
| CA2 | CA3 | CA4 | 117.6° | 120.7° |
| CA2 | CA3 | HA3 | 121.2° | 119.6° |
| CA2 | CA1 | CA6 | 117.8° | 120.0° |
| CA2 | CA1 | CA | 120.7° | 121.3° |
| CA4 | CA3 | HA3 | 121.2° | 119.6° |
| CA3 | CA4 | CA5 | 121.8° | 120.4° |
| CA3 | CA4 | HA4 | 119.1° | 119.8° |
| CA5 | CA4 | HA4 | 119.1° | 119.8° |
| CA4 | CA5 | CA6 | 119.8° | 120.0° |
| CA4 | CA5 | HA5 | 120.1° | 120.1° |
| CA6 | CA5 | HA5 | 120.1° | 120.0° |
| CA5 | CA6 | CA1 | 120.6° | 120.2° |
| CA5 | CA6 | HA6 | 119.7° | 119.9° |
| CA1 | CA6 | HA6 | 119.7° | 119.9° |
| CA6 | CA1 | CA | 121.5° | 118.8° |
| CA1 | CA | NA | 125.6° | 125.7° |
| CA1 | CA | HA | 117.2° | 117.4° |
| NA | CA | HA | 117.2° | 116.9° |
| CA | NA | CC1 | 120.7° | 125.4° |
| NA | CC1 | CC6 | 128.9° | 124.8° |
| CC1 | CC6 | HC6 | 121.3° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | CGA | O2A | CBA | 179.8° | 180.0° |
| O1A | CGA | CBA | CAA | 0.0° | 180.0° |
| O1A | CGA | CBA | HBA1 | 119.1° | 60.0° |
| O1A | CGA | CBA | HBA2 | 120.0° | 60.1° |
| H1A | O1A | CGA | O2A | 0.0° | 0.0° |
| H1A | O1A | CGA | CBA | 179.8° | 180.0° |
| O2A | CGA | CBA | CAA | 179.8° | 0.0° |
| O2A | CGA | CBA | HBA1 | 61.1° | 120.0° |
| O2A | CGA | CBA | HBA2 | 59.9° | 120.0° |
| CGA | CBA | CAA | HBA1 | 119.1° | 120.0° |
| CGA | CBA | CAA | HBA2 | 120.0° | 120.0° |
| CGA | CBA | HBA1 | HBA2 | 119.4° | 120.0° |
| CGA | CBA | CAA | CC5 | 178.1° | 180.0° |
| CGA | CBA | CAA | HAA1 | 61.7° | 60.0° |
| CGA | CBA | CAA | HAA2 | 58.2° | 60.0° |
| CAA | CBA | HBA1 | HBA2 | 119.4° | 120.0° |
| CBA | CAA | CC5 | HAA1 | 120.2° | 120.0° |
| CBA | CAA | CC5 | HAA2 | 120.0° | 120.1° |
| CBA | CAA | HAA1 | HAA2 | 120.1° | 120.0° |
| CBA | CAA | CC5 | CC4 | 128.8° | 90.0° |
| CBA | CAA | CC5 | CC6 | 52.3° | 90.1° |
| HBA1 | CBA | CAA | CC5 | 59.1° | 60.1° |
| HBA1 | CBA | CAA | HAA1 | 179.3° | 180.0° |
| HBA1 | CBA | CAA | HAA2 | 60.9° | 60.0° |
| HBA2 | CBA | CAA | CC5 | 61.9° | 60.0° |
| HBA2 | CBA | CAA | HAA1 | 58.4° | 60.0° |
| HBA2 | CBA | CAA | HAA2 | 178.2° | 180.0° |
| CC5 | CAA | HAA1 | HAA2 | 120.1° | 120.0° |
| CAA | CC5 | CC4 | CC6 | 178.9° | 179.9° |
| CAA | CC5 | CC4 | CC3 | 179.1° | 180.0° |
| CAA | CC5 | CC4 | HC4 | 0.9° | 0.0° |
| CAA | CC5 | CC6 | CC1 | 179.7° | 180.0° |
| CAA | CC5 | CC6 | HC6 | 0.3° | 0.1° |
| HAA1 | CAA | CC5 | CC4 | 8.6° | 30.0° |
| HAA1 | CAA | CC5 | CC6 | 172.5° | 149.9° |
| HAA2 | CAA | CC5 | CC4 | 111.2° | 149.9° |
| HAA2 | CAA | CC5 | CC6 | 67.7° | 30.0° |
| CC5 | CC4 | CC3 | HC4 | 180.0° | 180.0° |
| CC5 | CC4 | CC3 | CC2 | 0.6° | 0.0° |
| CC5 | CC4 | CC3 | HC3 | 179.4° | 180.0° |
| CC4 | CC5 | CC6 | CC1 | 0.8° | 0.1° |
| CC4 | CC5 | CC6 | HC6 | 179.1° | 180.0° |
| CC6 | CC5 | CC4 | CC3 | 0.2° | 0.1° |
| CC6 | CC5 | CC4 | HC4 | 179.8° | 179.9° |
| CC5 | CC6 | CC1 | CC2 | 0.6° | 0.0° |
| CC5 | CC6 | CC1 | NA | 179.5° | 180.0° |
| CC5 | CC6 | CC1 | HC6 | 180.0° | 179.9° |
| CC4 | CC3 | CC2 | HC3 | 180.0° | 180.0° |
| CC4 | CC3 | CC2 | NB | 178.6° | 180.0° |
| CC4 | CC3 | CC2 | CC1 | 0.8° | 0.0° |
| HC4 | CC4 | CC3 | CC2 | 179.4° | 180.0° |
| HC4 | CC4 | CC3 | HC3 | 0.6° | 0.0° |
| CC3 | CC2 | NB | CC1 | 177.9° | 179.9° |
| CC3 | CC2 | NB | FE | 152.2° | 180.0° |
| CC3 | CC2 | NB | CB | 28.5° | 0.2° |
| CC3 | CC2 | CC1 | NA | 178.9° | 179.9° |
| CC3 | CC2 | CC1 | CC6 | 0.2° | 0.0° |
| HC3 | CC3 | CC2 | NB | 1.4° | 0.0° |
| HC3 | CC3 | CC2 | CC1 | 179.2° | 180.0° |
| CC2 | NB | FE | CB | 179.3° | 179.8° |
| CC2 | NB | FE | OB | 163.2° | 179.6° |
| CC2 | NB | FE | OA | 102.3° | 177.1° |
| CC2 | NB | FE | NA | 30.1° | 0.1° |
| CC2 | NB | CB | CB1 | 170.3° | 179.9° |
| CC2 | NB | CB | HB | 9.7° | 0.0° |
| NB | CC2 | CC1 | NA | 1.1° | 0.0° |
| NB | CC2 | CC1 | CC6 | 178.0° | 179.9° |
| CC1 | CC2 | NB | FE | 25.6° | 0.1° |
| CC1 | CC2 | NB | CB | 153.6° | 179.9° |
| CC2 | CC1 | NA | FE | 29.0° | 0.1° |
| CC2 | CC1 | NA | CA | 152.8° | 179.9° |
| CC2 | CC1 | NA | CC6 | 179.0° | 179.9° |
| CC2 | CC1 | CC6 | HC6 | 179.4° | 179.9° |
| NB | FE | OB | OA | 112.9° | 179.8° |
| NB | FE | OB | NA | 33.0° | 176.0° |
| NB | FE | OA | NA | 67.7° | 177.1° |
| NB | FE | OB | CB2 | 21.1° | 0.7° |
| FE | NB | CB | CB1 | 10.6° | 0.3° |
| FE | NB | CB | HB | 169.4° | 179.9° |
| NB | FE | OA | CA2 | 116.3° | 177.8° |
| NB | FE | NA | CA | 149.1° | 179.9° |
| NB | FE | NA | CC1 | 32.8° | 0.1° |
| CB | NB | FE | OB | 17.5° | 0.2° |
| CB | NB | FE | OA | 77.0° | 2.8° |
| CB | NB | FE | NA | 149.2° | 179.9° |
| NB | CB | CB1 | CB2 | 2.3° | 0.4° |
| NB | CB | CB1 | CB6 | 178.6° | 179.5° |
| NB | CB | CB1 | HB | 180.0° | 179.9° |
| OB | FE | OA | NA | 156.2° | 179.7° |
| FE | OB | CB2 | CB1 | 15.9° | 0.8° |
| FE | OB | CB2 | CB3 | 162.6° | 179.1° |
| OB | FE | OA | CA2 | 155.2° | 179.6° |
| OB | FE | NA | CA | 114.5° | 4.0° |
| OB | FE | NA | CC1 | 67.3° | 176.0° |
| OA | FE | OB | CB2 | 91.8° | 179.4° |
| FE | OA | CA2 | CA3 | 138.0° | 179.5° |
| FE | OA | CA2 | CA1 | 40.7° | 0.6° |
| OA | FE | NA | CA | 31.6° | 0.3° |
| OA | FE | NA | CC1 | 150.3° | 179.7° |
| NA | FE | OB | CB2 | 11.9° | 176.8° |
| NA | FE | OA | CA2 | 48.6° | 0.6° |
| FE | NA | CA | CA1 | 10.6° | 0.1° |
| FE | NA | CA | CC1 | 178.0° | 180.0° |
| FE | NA | CA | HA | 169.4° | 179.9° |
| FE | NA | CC1 | CC6 | 150.0° | 180.0° |
| OB | CB2 | CB1 | CB3 | 178.4° | 179.9° |
| OB | CB2 | CB1 | CB6 | 179.7° | 179.9° |
| OB | CB2 | CB1 | CB | 1.3° | 0.1° |
| OB | CB2 | CB3 | CB4 | 179.2° | 180.0° |
| OB | CB2 | CB3 | HB3 | 0.7° | 0.0° |
| CB2 | CB1 | CB6 | CB | 179.1° | 179.9° |
| CB2 | CB1 | CB6 | CB5 | 1.3° | 0.1° |
| CB2 | CB1 | CB6 | HB6 | 178.7° | 179.9° |
| CB1 | CB2 | CB3 | CB4 | 0.8° | 0.1° |
| CB1 | CB2 | CB3 | HB3 | 179.2° | 179.9° |
| CB2 | CB1 | CB | HB | 177.7° | 179.7° |
| CB3 | CB2 | CB1 | CB6 | 1.3° | 0.1° |
| CB3 | CB2 | CB1 | CB | 179.6° | 179.8° |
| CB2 | CB3 | CB4 | CB5 | 0.3° | 0.0° |
| CB2 | CB3 | CB4 | HB3 | 180.0° | 180.0° |
| CB2 | CB3 | CB4 | HB4 | 179.6° | 179.9° |
| CB1 | CB6 | CB5 | HB6 | 180.0° | 179.9° |
| CB1 | CB6 | CB5 | CB4 | 0.9° | 0.0° |
| CB1 | CB6 | CB5 | HB5 | 179.1° | 180.0° |
| CB6 | CB1 | CB | HB | 1.4° | 0.4° |
| CB | CB1 | CB6 | CB5 | 179.6° | 179.8° |
| CB | CB1 | CB6 | HB6 | 0.4° | 0.2° |
| CB6 | CB5 | CB4 | HB5 | 180.0° | 179.9° |
| CB6 | CB5 | CB4 | CB3 | 0.4° | 0.1° |
| CB6 | CB5 | CB4 | HB4 | 179.6° | 179.9° |
| HB6 | CB6 | CB5 | CB4 | 179.1° | 180.0° |
| HB6 | CB6 | CB5 | HB5 | 0.9° | 0.1° |
| CB5 | CB4 | CB3 | HB4 | 180.0° | 180.0° |
| CB5 | CB4 | CB3 | HB3 | 179.6° | 180.0° |
| HB5 | CB5 | CB4 | CB3 | 179.6° | 180.0° |
| HB5 | CB5 | CB4 | HB4 | 0.4° | 0.0° |
| HB4 | CB4 | CB3 | HB3 | 0.4° | 0.0° |
| OA | CA2 | CA3 | CA1 | 178.6° | 179.9° |
| OA | CA2 | CA3 | CA4 | 179.0° | 180.0° |
| OA | CA2 | CA3 | HA3 | 1.0° | 0.0° |
| OA | CA2 | CA1 | CA6 | 179.4° | 180.0° |
| OA | CA2 | CA1 | CA | 1.8° | 0.0° |
| CA2 | CA3 | CA4 | HA3 | 180.0° | 180.0° |
| CA2 | CA3 | CA4 | CA5 | 0.3° | 0.0° |
| CA2 | CA3 | CA4 | HA4 | 179.7° | 180.0° |
| CA3 | CA2 | CA1 | CA6 | 0.8° | 0.1° |
| CA3 | CA2 | CA1 | CA | 179.5° | 180.0° |
| CA1 | CA2 | CA3 | CA4 | 0.4° | 0.1° |
| CA1 | CA2 | CA3 | HA3 | 179.6° | 179.9° |
| CA2 | CA1 | CA6 | CA5 | 1.1° | 0.1° |
| CA2 | CA1 | CA6 | CA | 178.7° | 179.9° |
| CA2 | CA1 | CA6 | HA6 | 178.9° | 180.0° |
| CA2 | CA1 | CA | NA | 13.5° | 0.3° |
| CA2 | CA1 | CA | HA | 166.5° | 179.7° |
| CA3 | CA4 | CA5 | HA4 | 180.0° | 180.0° |
| CA3 | CA4 | CA5 | CA6 | 0.7° | 0.0° |
| CA3 | CA4 | CA5 | HA5 | 179.3° | 180.0° |
| HA3 | CA3 | CA4 | CA5 | 179.6° | 180.0° |
| HA3 | CA3 | CA4 | HA4 | 0.3° | 0.0° |
| CA4 | CA5 | CA6 | HA5 | 180.0° | 180.0° |
| CA4 | CA5 | CA6 | CA1 | 1.1° | 0.0° |
| CA4 | CA5 | CA6 | HA6 | 178.9° | 180.0° |
| HA4 | CA4 | CA5 | CA6 | 179.3° | 180.0° |
| HA4 | CA4 | CA5 | HA5 | 0.7° | 0.0° |
| CA5 | CA6 | CA1 | HA6 | 180.0° | 180.0° |
| CA5 | CA6 | CA1 | CA | 179.8° | 180.0° |
| HA5 | CA5 | CA6 | CA1 | 178.9° | 180.0° |
| HA5 | CA5 | CA6 | HA6 | 1.1° | 0.0° |
| CA6 | CA1 | CA | NA | 167.8° | 179.6° |
| CA6 | CA1 | CA | HA | 12.2° | 0.3° |
| HA6 | CA6 | CA1 | CA | 0.2° | 0.0° |
| CA1 | CA | NA | HA | 180.0° | 180.0° |
| CA1 | CA | NA | CC1 | 171.4° | 179.9° |
| CA | NA | CC1 | CC6 | 28.2° | 0.0° |
| HA | CA | NA | CC1 | 8.6° | 0.1° |
| NA | CC1 | CC6 | HC6 | 0.5° | 0.1° |
