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Summary Geometry PCM/PTM Related PDB entries

A1J01

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C4	sing	1.43Å	1.42Å
C4	C5	sing	1.51Å	1.52Å
C4	C3	sing	1.51Å	1.54Å
C5	C6	sing	1.51Å	1.51Å
O6	C6	sing	1.42Å	1.45Å
O6	C1	sing	1.44Å	1.45Å
O3	C3	sing	1.43Å	1.43Å
C3	C2	sing	1.51Å	1.55Å
C6	C1	sing	1.52Å	1.47Å
C2	C1	sing	1.52Å	1.52Å
C2	O2	sing	1.43Å	1.42Å
O2	H1	sing	0.97Å	0.95Å
C3	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
O3	H9	sing	0.97Å	0.95Å
O4	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C4	C5	114.4°	108.8°
O4	C4	C3	112.2°	108.9°
O4	C4	H4	107.6°	108.7°
C4	O4	H10	109.5°	114.0°
C5	C4	C3	109.3°	112.9°
C4	C5	C6	112.4°	112.7°
C5	C4	H4	106.5°	108.7°
C4	C5	H5	108.8°	108.8°
C4	C5	H6	108.7°	108.8°
C4	C3	O3	109.9°	108.7°
C4	C3	C2	108.2°	112.9°
C4	C3	H2	110.2°	108.8°
C3	C4	H4	106.3°	108.8°
C5	C6	O6	118.5°	120.7°
C5	C6	C1	119.3°	120.1°
C6	C5	H5	108.7°	108.8°
C6	C5	H6	108.8°	108.9°
C5	C6	H7	115.5°	114.7°
C6	O6	C1	61.0°	64.3°
O6	C6	C1	59.3°	58.4°
O6	C6	H7	116.5°	115.5°
O6	C1	C6	59.7°	57.4°
O6	C1	C2	115.2°	116.1°
O6	C1	H8	117.2°	117.2°
O3	C3	C2	106.6°	108.8°
O3	C3	H2	111.7°	108.7°
C3	O3	H9	109.5°	113.9°
C3	C2	C1	115.3°	112.3°
C3	C2	O2	112.9°	108.9°
C2	C3	H2	110.1°	108.8°
C3	C2	H3	106.3°	109.0°
C6	C1	C2	120.5°	120.7°
C1	C6	H7	116.2°	116.1°
C6	C1	H8	116.7°	117.4°
C1	C2	O2	107.5°	108.9°
C1	C2	H3	106.6°	108.9°
C2	C1	H8	115.8°	115.5°
C2	O2	H1	109.5°	114.0°
O2	C2	H3	107.8°	108.8°
H5	C5	H6	109.5°	108.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C4	C5	C3	126.8°	120.9°
O4	C4	C5	H4	118.7°	118.2°
O4	C4	C3	H4	117.4°	118.3°
O4	C4	C5	C6	175.3°	167.9°
O4	C4	C3	O3	49.8°	55.5°
O4	C4	C3	C2	165.8°	176.3°
O4	C4	C3	H2	73.8°	62.8°
O4	C4	C5	H5	64.3°	47.1°
O4	C4	C5	H6	54.9°	71.3°
C5	C4	C3	H4	114.5°	120.8°
C4	C5	C6	H5	120.4°	120.8°
C4	C5	C6	H6	120.4°	120.8°
C4	C5	C6	O6	42.3°	49.2°
C5	C4	C3	O3	177.8°	176.4°
C5	C4	C3	C2	66.1°	62.8°
C4	C5	C6	C1	26.5°	19.6°
C5	C4	C3	H2	54.3°	58.2°
C4	C5	H5	H6	118.7°	118.4°
C4	C5	C6	H7	172.5°	165.3°
C5	C4	O4	H10	180.0°	60.0°
C3	C4	C5	C6	57.9°	46.9°
C4	C3	O3	C2	117.1°	123.3°
C4	C3	O3	H2	122.7°	118.3°
C4	C3	C2	H2	120.5°	120.9°
C4	C3	C2	C1	43.5°	46.5°
C4	C3	C2	O2	167.6°	167.2°
C4	C3	C2	H3	74.4°	74.2°
C3	C4	C5	H5	62.6°	73.9°
C3	C4	C5	H6	178.3°	167.8°
C4	C3	O3	H9	180.0°	56.6°
C3	C4	O4	H10	54.7°	176.6°
C5	C6	O6	C1	109.0°	108.6°
C5	C6	O6	H7	144.9°	145.2°
C5	C6	C1	H7	145.7°	145.2°
C5	C6	C1	C2	4.4°	6.5°
C6	C5	C4	H4	56.6°	73.9°
C6	C5	H5	H6	118.7°	118.5°
C5	C6	C1	H8	145.0°	144.2°
O6	C6	C1	H7	106.7°	105.2°
O6	C6	C1	C2	103.2°	103.1°
O6	C6	C5	H5	162.7°	170.0°
O6	C6	C5	H6	78.1°	71.6°
C6	O6	C1	H8	106.6°	106.6°
O6	C1	C2	C3	82.0°	85.3°
O6	C1	C2	H8	142.0°	142.9°
O6	C1	C2	O2	151.1°	154.0°
O6	C1	C2	H3	35.7°	35.5°
O3	C3	C2	H2	121.3°	118.3°
O3	C3	C2	C1	161.6°	167.3°
O3	C3	C2	O2	74.2°	72.0°
O3	C3	C2	H3	43.8°	46.6°
O3	C3	C4	H4	67.6°	62.8°
C3	C2	C1	C6	13.6°	19.3°
C3	C2	C1	O2	127.0°	120.7°
C3	C2	C1	H3	117.7°	120.7°
C3	C2	O2	H3	117.1°	118.7°
C3	C2	O2	H1	180.0°	60.0°
C2	C3	C4	H4	48.4°	58.0°
C3	C2	C1	H8	136.1°	131.9°
C2	C3	O3	H9	62.9°	180.0°
C6	C1	C2	H8	149.7°	151.2°
C6	C1	C2	O2	140.6°	140.1°
C6	C1	C2	H3	104.0°	101.4°
C1	C6	C5	H5	93.9°	101.1°
C1	C6	C5	H6	147.0°	140.5°
C1	C2	O2	H3	114.6°	118.6°
C1	C2	O2	H1	51.7°	177.3°
C1	C2	C3	H2	77.0°	74.4°
C2	C1	C6	H7	150.1°	151.6°
O2	C2	C3	H2	47.2°	46.3°
O2	C2	C1	H8	9.1°	11.1°
H1	O2	C2	H3	62.9°	58.7°
H2	C3	C2	H3	165.1°	164.9°
H2	C3	C4	H4	168.8°	178.9°
H2	C3	O3	H9	57.3°	61.6°
H3	C2	C1	H8	106.2°	107.4°
H4	C4	C5	H5	177.0°	165.3°
H4	C4	C5	H6	63.9°	47.0°
H4	C4	O4	H10	61.9°	58.3°
H5	C5	C6	H7	52.0°	44.5°
H6	C5	C6	H7	67.1°	73.9°
H7	C6	C1	H8	0.7°	1.0°

255900

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