Basic data of four fractions, PM(1), PM(6), PM(7) and PM(8), derived from Pingshuo bituminous coal were obtained by ultimate analyses, mean molecular weight measure, GC/MS, C-13-NMR, H-1-NMR and FTIR techniques. A method of calculating the average molecular parameters of the fractions is introduced. Based on the calculated parameters, the molecular structure models of the fractions of PM(6), PM(7) and PM(8) are constructed. Significant structural information about the saturated hydrocarbon and aromatic hydrocarbon with heteroatom groups is given also.