Abstract <p>A 2D–3D model of the macromolecular structure of Wardha Valley Coal (WVC) is simulated using data obtained from proximate, elemental, Raman, FTIR, and ¹³C-NMR analyses. The WVC is high-volatile bituminous with a molecular formula of C₁₃₄H₁₃₁N₅O₂₃, as calculated from proximate and elemental analyses. The FTIR results show that the coal contains aliphatic, aromatic and oxygen-containing functional groups, and the value of the <i>I</i>₃ parameter is 0.40, which indicates that the alkane side chains have 1–2 carbon atoms attached to the aromatic nucleus. The ¹³C-NMR results show that the aromaticity (<i>f</i>_<i>a</i><i>)</i>, aliphaticity (<i>f</i>_<i>al</i>), and the ratio of aromatic bridge carbon to surrounding carbon (<i>X</i>_<i>BP</i>) of the sample are 0.61, 0.39, and 0.03, respectively. The aromatic groups are benzene, naphthalene, and pyrrole, while the aliphatic groups are methyl, methylene and oxygen-containing functional groups like carbonyl, carboxyl and hydroxyl groups in the structure. The data obtained from various analyses are used for the construction of the macromolecular model with the help of ChemDraw and Materials Studio software. The experimental ¹³C-NMR and FTIR spectrum of WVC align well with the simulated spectrum of the proposed 2D–3D model, confirming the accuracy of the macromolecular structure.</p> Research highlights <p><UnorderedList Mark="Bullet"> <ItemContent> <p>2D and 3D macromolecular modeling of high volatile bituminous WVC has been done</p> </ItemContent> <ItemContent> <p>The empirical formula of the simulated coal model is C₁₃₄H₁₃₁N₅O₂₃</p> </ItemContent> <ItemContent> <p>Coal consists CH, CH₂ and CH₃ and ratio of –CH₃/–CH₂– is 0.40</p> </ItemContent> <ItemContent> <p>Oxygen-containing functional groups are C=O, –COOH, R–O–R, and –OH</p> </ItemContent> <ItemContent> <p>Aromatic nuclei consist of benzene, naphthalene and pyrrole groups</p> </ItemContent> </UnorderedList></p>