Table 2 X-ray crystallographic structural and NBO data of CSD molecules

From: Reciprocal carbonyl–carbonyl interactions in small molecules and proteins

CCDC Ref. code	d₁	d₂	θ ₁	θ ₂	∆₁	∆₂	Θ₁	Θ₂	n→π* (kcal mol⁻¹)		Total n→π* (kcal mol⁻¹)
	(Å)	(Å)	(°)	(°)	(Å)	(Å)	(°)	(°)	E ¹ _(n→π*)	E ² _(n→π*)	E ^t _{(n →π*)}
PHTHAC05	2.997	2.996	72.0	72.1	0.031	0.032	3.76	3.86	0.12	0.13	0.25
PODHUM	3.068	3.062	72.3	72.6	−0.007	−0.025	−0.88	−2.96	0.07	0.04	0.11
GECYEU	2.992	2.972	74.7	75.5	0.032	0.009	3.92	1.10	0.31	0.16	0.47
LEBRER	2.861	2.856	77.3	77.6	0.006	0.021	0.67	2.45	0.77	0.60	1.37
KOXBIK	2.959	3.073	79.0	73.8	−0.012	0.015	−1.43	1.80	0.32	0.12	0.44
CAJVIU	3.006	2.987	77.6	78.5	−0.004	0.023	−0.43	2.68	0.41	0.12	0.53
AZULUD	2.979	3.009	80.0	78.6	−0.013	0.011	−1.52	1.33	0.36	0.20	0.56
ZUKVUY	2.887	2.829	81.5	84.2	0.006	0.027	0.74	3.24	0.86	0.34	1.20
GAPDIK	3.164	3.107	82.6	85.7	0.011	0.014	1.26	1.73	0.06	0.23	0.29
LAGTIX	3.137	3.119	82.7	83.0	0.008	0.001	0.94	0.06	0.18	0.06	0.24
SUDAXAS01	3.171	3.101	82.7	85.9	−0.013	0.008	−1.42	0.88	0.21	0.08	0.29
JUHQEK	2.836	2.839	83.1	82.6	0.022	0.006	2.73	0.70	0.92	0.91	1.83
ACBZO01	3.042	3.016	83.4	84.6	−0.008	0.001	−0.90	0.11	0.21	0.27	0.48
WOCHIF	2.885	2.832	83.1	85.3	−0.009	−0.011	−1.13	−1.28	0.55	0.85	1.40
MODYIO	3.136	3.102	83.8	85.5	0.003	0.005	0.35	0.58	0.15	0.17	0.32
YEXQOH	3.191	3.118	83.8	87.8	−0.003	0.004	−0.44	0.49	0.06	0.15	0.21
CIQNEW	3.044	3.086	84.1	82.2	0.001	0.001	0.15	0.14	0.23	0.20	0.43
LUCHEY	2.959	2.987	84.4	82.9	−0.012	0.025	−1.49	2.92	0.57	0.24	0.81
BECLAW	2.816	2.894	85.3	81.3	−0.054	0.005	−6.53	0.62	1.14	0.56	1.70
DESPAT	3.084	2.883	86.6	96.3	0.008	0.010	0.89	1.11	0.19	0.98	1.17
GIRQAA	3.032	2.998	90.7	92.1	−0.005	0.013	−0.64	1.55	0.32	0.36	0.68
PUFBEZ	3.132	3.107	93.9	94.9	−0.036	0.002	−4.46	0.26	0.08	0.20	0.28
JOSGIH	2.994	2.993	95.0	95.1	0.027	0.027	3.39	3.31	0.26	0.30	0.56
IKAXII	3.005	3.026	95.2	94.5	0.005	−0.004	0.63	−0.47	0.30	0.18	0.48
OPAKIA	2.985	3.008	95.3	93.4	0.005	−0.020	0.58	−2.39	0.23	0.34	0.57
OMINII	2.987	3.088	95.4	90.7	0.001	0.015	0.06	1.79	0.33	0.20	0.53
XACLUK	2.956	2.909	96.7	99.2	−0.009	0.00	−1.17	0.03	0.30	0.38	0.68
EZELOK01	3.058	3.158	100.1	95.2	−0.006	0.000	−0.72	−0.02	0.18	0.10	0.28
WIHKAB	2.866	3.054	103.2	93.4	0.012	0.004	1.31	0.58	0.57	0.04	0.61
LOVNIT	3.003	3.068	105.7	101.8	0.011	−0.001	1.27	−0.11	0.16	0.11	0.27

The calculations were carried out at B3LYP/6-311 + G(2d,p) level of theory. d₁ = O²···C⁵; d₂ = O⁶···C¹; θ ₁ = ∠O²···C⁵ = O⁶; θ ₂ = ∠O⁶···C¹ = O² (Supplementary Fig. 3), E ¹ _(n→π*), E ² _(n→π*) and E ^t _(n→π*) have same meaning as described before in Table 1. [CO-I and CO-II are randomly chosen in these molecules]

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Table 2 X-ray crystallographic structural and NBO data of CSD molecules

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