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Summary Geometry Related PDB entries

5H6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.38Å	1.42Å	Aromatic
C11	C12	doub	1.34Å	1.39Å	Aromatic
CL	C12	sing	1.74Å	1.67Å
C10	C09	doub	1.36Å	1.38Å	Aromatic
C12	S14	sing	1.76Å	1.68Å	Aromatic
C09	S14	sing	1.76Å	1.67Å	Aromatic
C09	C06	sing	1.47Å	1.42Å
C05	C06	doub	1.37Å	1.37Å	Aromatic
C05	C04	sing	1.42Å	1.45Å	Aromatic
C06	O07	sing	1.35Å	1.42Å	Aromatic
O03	C02	doub	1.21Å	1.25Å
C04	C02	sing	1.48Å	1.47Å
C04	N08	doub	1.31Å	1.36Å	Aromatic
O07	N08	sing	1.21Å	1.33Å	Aromatic
C02	O01	sing	1.35Å	1.37Å
C10	H1	sing	1.08Å	1.08Å
O01	H2	sing	0.97Å	0.95Å
C05	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	111.4°	115.2°
C11	C10	C09	111.0°	114.4°
C11	C10	H1	124.5°	122.8°
C10	C11	H4	124.3°	122.4°
C11	C12	CL	124.5°	125.1°
C11	C12	S14	112.2°	109.9°
C12	C11	H4	124.3°	122.4°
CL	C12	S14	123.3°	125.0°
C10	C09	S14	112.7°	109.4°
C10	C09	C06	123.6°	125.3°
C09	C10	H1	124.5°	122.8°
C12	S14	C09	92.6°	91.1°
S14	C09	C06	123.7°	125.3°
C09	C06	C05	128.2°	126.9°
C09	C06	O07	123.8°	126.9°
C06	C05	C04	104.4°	103.8°
C05	C06	O07	108.0°	106.3°
C06	C05	H3	127.8°	128.1°
C05	C04	C02	122.2°	126.8°
C05	C04	N08	109.6°	106.4°
C04	C05	H3	127.8°	128.1°
C06	O07	N08	109.8°	111.7°
O03	C02	C04	127.1°	120.0°
O03	C02	O01	117.7°	120.0°
C02	C04	N08	128.1°	126.8°
C04	C02	O01	108.6°	120.0°
C04	N08	O07	108.2°	111.8°
C02	O01	H2	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H4	180.0°	180.0°
C10	C11	C12	CL	179.8°	180.0°
C11	C10	C09	H1	180.0°	179.7°
C10	C11	C12	S14	0.2°	0.3°
C11	C10	C09	S14	0.5°	0.3°
C11	C10	C09	C06	179.7°	179.7°
C11	C12	CL	S14	179.5°	179.7°
C12	C11	C10	C09	0.2°	0.0°
C11	C12	S14	C09	0.4°	0.4°
C12	C11	C10	H1	179.8°	179.7°
CL	C12	S14	C09	180.0°	179.9°
CL	C12	C11	H4	0.3°	0.0°
C10	C09	S14	C12	0.5°	0.4°
C10	C09	S14	C06	179.2°	180.0°
C10	C09	C06	C05	6.5°	180.0°
C10	C09	C06	O07	172.9°	0.0°
C09	C10	C11	H4	179.8°	180.0°
C12	S14	C09	C06	179.8°	179.7°
S14	C12	C11	H4	179.8°	179.7°
S14	C09	C06	C05	172.6°	0.0°
S14	C09	C06	O07	7.9°	180.0°
S14	C09	C10	H1	179.5°	180.0°
C09	C06	C05	O07	179.5°	180.0°
C09	C06	C05	C04	179.1°	180.0°
C09	C06	O07	N08	179.4°	179.7°
C06	C09	C10	H1	0.3°	0.0°
C09	C06	C05	H3	0.9°	0.0°
C06	C05	C04	H3	180.0°	180.0°
C06	C05	C04	C02	177.7°	180.0°
C06	C05	C04	N08	0.6°	0.2°
C05	C06	O07	N08	0.2°	0.3°
C04	C05	C06	O07	0.4°	0.0°
C05	C04	C02	O03	94.8°	0.3°
C05	C04	C02	N08	177.9°	179.7°
C05	C04	N08	O07	0.5°	0.4°
C05	C04	C02	O01	55.7°	179.7°
C06	O07	N08	C04	0.2°	0.5°
O07	C06	C05	H3	179.6°	180.0°
O03	C02	C04	O01	150.5°	179.9°
O03	C02	C04	N08	83.1°	180.0°
O03	C02	O01	H2	0.0°	0.0°
C02	C04	N08	O07	177.6°	179.8°
C04	C02	O01	H2	153.7°	179.9°
C02	C04	C05	H3	2.3°	0.0°
N08	C04	C02	O01	126.4°	0.0°
N08	C04	C05	H3	179.5°	179.7°
H1	C10	C11	H4	0.2°	0.3°

221716

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