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Summary Geometry Related PDB entries

XIQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	doub	1.22Å	1.45Å
C3	C2	sing	1.41Å	1.30Å
C3	C4	sing	1.47Å	1.39Å
C2	C1	doub	1.36Å	1.37Å
C2	O47	sing	1.36Å	1.44Å
C48	O47	sing	1.43Å	1.41Å
O4	C4	sing	1.36Å	1.35Å
C1	O5	sing	1.34Å	1.38Å
C4	C5	doub	1.35Å	1.39Å
C5	O5	sing	1.34Å	1.37Å
C5	C6	sing	1.51Å	1.41Å
C6	O50	sing	1.43Å	1.41Å
C1	OXT	sing	1.35Å	1.41Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C48	H8	sing	1.09Å	1.10Å
C48	H9	sing	1.09Å	1.10Å
C48	H10	sing	1.09Å	1.10Å
O4	H12	sing	0.97Å	0.95Å
O50	H13	sing	0.97Å	0.95Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	C2	108.9°	121.2°
O3	C3	C4	108.9°	121.1°
C2	C3	C4	111.9°	117.7°
C3	C2	C1	112.5°	118.9°
C3	C2	O47	108.7°	120.6°
C3	C4	O4	108.5°	120.7°
C3	C4	C5	111.5°	118.5°
C1	C2	O47	108.6°	120.6°
C2	C1	O5	111.5°	121.4°
C2	C1	OXT	109.2°	119.3°
C2	O47	C48	112.3°	117.0°
O47	C48	H8	109.5°	109.4°
O47	C48	H9	109.4°	109.5°
O47	C48	H10	109.5°	109.5°
O4	C4	C5	109.6°	120.7°
C4	O4	H12	109.5°	114.0°
C1	O5	C5	113.0°	122.6°
O5	C1	OXT	110.7°	119.3°
C4	C5	O5	113.7°	120.9°
C4	C5	C6	109.0°	119.5°
O5	C5	C6	108.5°	119.6°
C5	C6	O50	109.3°	109.5°
C5	C6	H4	109.5°	109.4°
C5	C6	H5	109.5°	109.5°
O50	C6	H4	109.5°	109.4°
O50	C6	H5	109.5°	109.5°
C6	O50	H13	109.5°	114.0°
C1	OXT	HXT	109.5°	114.0°
H4	C6	H5	109.5°	109.5°
H8	C48	H9	109.5°	109.4°
H8	C48	H10	109.4°	109.5°
H9	C48	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	C2	C4	120.5°	179.7°
O3	C3	C2	C1	179.2°	179.7°
O3	C3	C2	O47	58.9°	0.3°
O3	C3	C4	O4	65.6°	0.3°
O3	C3	C4	C5	173.7°	179.7°
C3	C2	C1	O47	120.4°	179.9°
C3	C2	O47	C48	121.6°	180.0°
C2	C3	C4	O4	174.0°	180.0°
C3	C2	C1	O5	56.8°	0.0°
C2	C3	C4	C5	53.3°	0.0°
C3	C2	C1	OXT	65.9°	180.0°
C4	C3	C2	C1	58.7°	0.0°
C4	C3	C2	O47	61.5°	180.0°
C3	C4	O4	C5	121.9°	180.0°
C3	C4	C5	O5	46.8°	0.0°
C3	C4	C5	C6	168.0°	180.0°
C3	C4	O4	H12	32.6°	0.0°
C1	C2	O47	C48	115.7°	0.1°
C2	C1	O5	OXT	121.8°	180.0°
C2	C1	O5	C5	49.4°	0.1°
C2	C1	OXT	HXT	123.1°	179.9°
O47	C2	C1	O5	63.6°	180.0°
O47	C2	C1	OXT	173.8°	0.0°
C2	O47	C48	H8	180.0°	60.0°
C2	O47	C48	H9	60.0°	59.9°
C2	O47	C48	H10	60.0°	180.0°
O47	C48	H8	H9	120.0°	120.0°
O47	C48	H8	H10	120.0°	120.0°
O47	C48	H9	H10	120.0°	120.0°
O4	C4	C5	O5	166.9°	180.0°
O4	C4	C5	C6	71.9°	0.0°
C1	O5	C5	C4	45.8°	0.0°
C1	O5	C5	C6	167.3°	180.0°
O5	C1	OXT	HXT	0.0°	0.0°
C4	C5	O5	C6	121.5°	180.0°
C4	C5	C6	O50	167.0°	115.0°
C4	C5	C6	H4	47.1°	125.0°
C4	C5	C6	H5	73.0°	5.0°
C5	C4	O4	H12	154.5°	180.0°
O5	C5	C6	O50	68.7°	65.0°
C5	O5	C1	OXT	72.3°	180.0°
O5	C5	C6	H4	171.3°	55.0°
O5	C5	C6	H5	51.3°	175.0°
C5	C6	O50	H4	120.0°	120.0°
C5	C6	O50	H5	120.0°	120.0°
C5	C6	H4	H5	120.1°	120.0°
C5	C6	O50	H13	180.0°	180.0°
O50	C6	H4	H5	120.1°	120.0°
H4	C6	O50	H13	60.1°	60.0°
H5	C6	O50	H13	60.0°	60.0°
H8	C48	H9	H10	120.0°	120.0°

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