Table 4.

P2Y₁R binding energies for compounds PD-1~PD-14.

Compound	Ligand energy	Improper energy	Angle energy	Dihedral energy	Electrostatic energy	Van der Waals energy	RMS gradient	Bond energy	Rotational entropy	Translational entropy	Ligand entropic energy*
MRS2500	112.642	0.01780	37.4877	18.4862	31.3132	4.02	27.0966	21.3167	38.0197	32.3073	−20.968
PD-1	132.048	0.08685	53.3583	115.673	−34.8348	−21.7701	14.3482	19.5344	38.0119	32.3052	−20.965
PD-2	158.233	0.00162	40.7545	118.223	−0.04683	−23.6102	8.53944	22.9105	38.5017	32.5422	−21.1817
PD-3	173.499	0.00000	95.1922	83.3181	−11.2569	−14.6189	8.2638	20.864	37.2045	31.9167	−20.6085
PD-4	137.537	0.00781	35.496	85.7151	−38.3119	35.2412	25.7248	19.3887	37.7349	32.1738	−20.8433
PD-5	326.639	0.60045	50.483	136.935	27.8459	90.152	67.7923	20.6223	38.8614	32.6203	−21.3123
PD-6	80.7362	0.13864	26.5836	75.593	−35.1109	0.98494	17.0155	12.547	37.7973	32.1509	−20.8551
PD-7	85.0095	0.13282	30.6886	85.335	−32.4446	−10.3341	15.0403	11.6317	37.2454	31.8042	−20.5871
PD-8	104.733	0.06613	31.4111	89.5891	−38.5655	9.27464	20.1861	12.9572	37.6091	32.071	−20.7751
PD-9	72.005	0.10815	26.9039	75.2766	−34.1692	−8.48898	16.572	12.3746	37.9219	32.0593	−20.8649
PD-10	123.831	0.11197	31.7549	102.652	−40.3419	15.6907	18.6129	13.9629	38.125	32.0942	−20.9359
PD-11	77.6839	0.07226	27.2305	82.7531	−33.2483	−11.1572	14.5606	12.0335	37.7967	32.071	−20.8311
PD-12	51.0403	0.02020	13.3322	38.6903	−31.9949	−5.449	27.1373	36.4415	37.2514	31.6337	−20.5381
PD-13	113.581	0.00089	13.4249	43.8391	16.1906	4.25157	21.2566	35.8735	37.303	31.5659	−20.5333
PD-14	100.668	0.03287	8.12721	44.1692	8.49017	−6.09511	25.1593	45.9435	37.5527	31.634	−20.628

^*Ligand entropic energy, rotational and translational entropy of the ligand (kcal/mol); rotational entropy, rotational entropy calculated from the principal moments of inertia for the ligand (kcal/mol); translational entropy, corrected translational entropy for the ligand (kcal/mol).