Table 1. Characteristics of Hoogsteen hydrogen bonds within hybrid G4s.

Model	Hydrogen bonda	Minimum			Maximum			Average
		Ocpyb	Distc		Ocpy	Dist		Ocpy	Dist
a The subscripted words of T, C, and B indicate the hydrogen bonds located in the top, central, and bottom G-tetrads of hybrid G4s, respectively b Hydrogen bond occupancy during MD (%) c Time averaged hydrogen bond length (Å)
Hybrid-I G4	O6∙∙∙H1−N1T	99.54	2.94		99.89	2.93		99.74	2.93
	N7∙∙∙H21−N2T	99.23	2.97		99.82	3.02		99.60	2.99
	O6∙∙∙H1−N1C	90.49	3.16		95.90	3.10		92.61	3.15
	N7∙∙∙H21−N2C	98.76	3.00		99.86	2.94		99.42	2.98
	O6∙∙∙H1−N1B	99.04	3.00		99.94	2.93		99.65	2.97
	N7∙∙∙H21−N2B	99.64	2.97		99.92	2.96		99.78	2.97
Hybrid-I G4–APC1	O6∙∙∙H1−N1T	98.64	2.93		99.96	2.89		99.54	2.94
	N7∙∙∙H21−N2T	99.15	3.00		99.92	2.96		99.69	2.98
	O6∙∙∙H1−N1C	93.36	3.16		97.18	3.11		95.55	3.13
	N7∙∙∙H21−N2C	99.35	2.99		99.93	2.96		99.75	2.97
	O6∙∙∙H1−N1B	99.40	3.01		99.92	2.93		99.74	2.96
	N7∙∙∙H21−N2B	99.04	3.03		99.94	2.94		99.64	2.98
Hybrid-I G4–APC2	O6∙∙∙H1−N1T	99.68	2.94		99.80	2.92		99.74	2.93
	N7∙∙∙H21−N2T	99.01	2.99		99.92	2.99		99.43	3.00
	O6∙∙∙H1−N1C	90.75	3.17		94.54	3.13		92.71	3.16
	N7∙∙∙H21−N2C	99.21	2.98		99.77	2.96		99.60	2.98
	O6∙∙∙H1−N1B	98.91	2.98		99.91	2.93		99.40	2.98
	N7∙∙∙H21−N2B	99.70	2.97		99.91	2.96		99.77	2.96
Hybrid-II G4	O6∙∙∙H1−N1T	99.55	2.96		99.75	2.95		99.69	2.94
	N7∙∙∙H21−N2T	98.63	3.06		99.87	2.97		99.41	2.99
	O6∙∙∙H1−N1C	88.55	3.14		96.82	3.05		93.04	3.09
	N7∙∙∙H21−N2C	98.16	3.02		99.75	2.97		99.33	2.98
	O6∙∙∙H1−N1B	78.41	2.94		90.93	2.99		84.55	2.97
	N7∙∙∙H21−N2B	78.48	3.00		99.54	2.98		89.00	2.99
Hybrid-II G4–APC1	O6∙∙∙H1−N1T	99.93	2.90		99.97	2.90		99.95	2.90
	N7∙∙∙H21−N2T	96.05	3.01		99.79	3.02		98.77	3.01
	O6∙∙∙H1−N1C	90.90	3.18		97.13	3.07		94.43	3.12
	N7∙∙∙H21−N2C	99.48	2.98		99.83	2.97		99.68	2.98
	O6∙∙∙H1−N1B	99.31	2.93		99.73	2.96		99.50	2.95
	N7∙∙∙H21−N2B	99.38	2.96		99.71	2.99		99.54	2.98
Hybrid-II G4–APC2	O6∙∙∙H1−N1T	99.84	2.92		99.95	2.90		99.92	2.90
	N7∙∙∙H21−N2T	91.75	3.05		99.83	2.97		97.66	3.01
	O6∙∙∙H1−N1C	92.30	3.17		98.45	3.03		96.09	3.09
	N7∙∙∙H21−N2C	98.28	3.01		99.82	2.96		99.38	2.98
	O6∙∙∙H1−N1B	99.62	2.96		99.86	2.96		99.72	2.95
	N7∙∙∙H21−N2B	99.27	2.99		99.90	2.97		99.50	2.98