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Summary Geometry Related PDB entries

REI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	trip	0.00Å	1.15Å
N1	C5	doub	0.00Å	1.30Å
N1	C6	sing	0.00Å	1.38Å
C2	O2	trip	0.00Å	1.16Å
N2	C5	sing	0.00Å	1.33Å
N2	C7	sing	0.00Å	1.37Å
C3	O3	trip	0.00Å	1.17Å	Aromatic
C6	C7	doub	0.00Å	1.35Å	Aromatic
N2	HN2	sing	0.00Å	1.00Å
C5	H5	sing	0.00Å	1.08Å	Aromatic
C6	H6	sing	0.00Å	1.08Å	Aromatic
C7	H7	sing	0.00Å	1.08Å
OW	HOW	sing	0.00Å	0.95Å
OW	HOWA	sing	0.00Å	0.95Å
RE	C1	sing	0.00Å	1.94Å	Aromatic
RE	C2	sing	0.00Å	1.93Å
RE	C3	sing	0.00Å	1.95Å
RE	N1	sing	0.00Å	2.22Å
RE	OW	sing	0.00Å	2.16Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	RE	153.7°	90.0°
C5	N1	C6	105.3°	90.0°
N1	C5	N2	112.7°	90.0°
N1	C5	H5	123.7°	90.0°
C5	N1	RE	121.4°	90.0°
N1	C6	C7	109.0°	90.0°
N1	C6	H6	125.5°	90.0°
C6	N1	RE	125.1°	90.0°
O2	C2	RE	160.4°	90.0°
C5	N2	C7	106.4°	90.0°
C5	N2	HN2	126.8°	90.0°
N2	C5	H5	123.6°	90.0°
N2	C7	C6	106.6°	90.0°
C7	N2	HN2	126.8°	90.0°
N2	C7	H7	126.7°	90.0°
O3	C3	RE	158.5°	90.0°
C7	C6	H6	125.5°	90.0°
C6	C7	H7	126.7°	90.0°
HOW	OW	HOWA	109.4°	90.0°
HOW	OW	RE	109.5°	90.0°
HOWA	OW	RE	109.5°	90.0°
C1	RE	C2	88.3°	90.0°
C1	RE	C3	87.2°	90.0°
C1	RE	N1	175.2°	90.0°
C1	RE	OW	94.4°	90.0°
C2	RE	C3	89.1°	90.0°
C2	RE	N1	89.5°	90.0°
C2	RE	OW	99.1°	90.0°
C3	RE	N1	88.5°	90.0°
C3	RE	OW	171.7°	90.0°
N1	RE	OW	90.2°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	RE	C2	50.1°	90.0°
O1	C1	RE	C3	39.1°	90.0°
O1	C1	RE	N1	12.7°	90.0°
O1	C1	RE	OW	149.1°	90.0°
C5	N1	C6	RE	148.4°	90.0°
N1	C5	N2	H5	180.0°	90.0°
N1	C5	N2	C7	0.6°	90.0°
C5	N1	C6	C7	1.7°	90.0°
N1	C5	N2	HN2	179.4°	90.0°
C5	N1	C6	H6	178.3°	90.0°
C5	N1	RE	C1	161.8°	90.0°
C5	N1	RE	C2	99.1°	90.0°
C5	N1	RE	C3	171.8°	90.0°
C5	N1	RE	OW	0.0°	90.0°
C6	N1	C5	N2	0.7°	90.0°
N1	C6	C7	N2	2.0°	90.0°
N1	C6	C7	H6	180.0°	90.0°
C6	N1	C5	H5	179.3°	90.0°
N1	C6	C7	H7	177.9°	90.0°
C6	N1	RE	C1	18.1°	90.0°
C6	N1	RE	C2	44.5°	90.0°
C6	N1	RE	C3	44.6°	90.0°
C6	N1	RE	OW	143.7°	90.0°
O2	C2	RE	C1	149.7°	90.0°
O2	C2	RE	C3	62.5°	90.0°
O2	C2	RE	N1	26.0°	90.0°
O2	C2	RE	OW	116.2°	90.0°
C5	N2	C7	HN2	180.0°	90.0°
C5	N2	C7	C6	1.6°	90.0°
C5	N2	C7	H7	178.4°	90.0°
N2	C5	N1	RE	149.2°	90.0°
N2	C7	C6	H7	180.0°	90.0°
C7	N2	C5	H5	179.4°	90.0°
N2	C7	C6	H6	177.9°	90.0°
O3	C3	RE	C1	167.2°	90.0°
O3	C3	RE	C2	104.5°	90.0°
O3	C3	RE	N1	15.0°	90.0°
O3	C3	RE	OW	66.3°	90.0°
C6	C7	N2	HN2	178.4°	90.0°
C7	C6	N1	RE	146.7°	90.0°
HN2	N2	C5	H5	0.6°	90.0°
HN2	N2	C7	H7	1.7°	90.0°
H5	C5	N1	RE	30.8°	90.0°
H6	C6	C7	H7	2.1°	90.0°
H6	C6	N1	RE	33.3°	90.0°
HOW	OW	HOWA	RE	120.0°	90.0°
HOW	OW	RE	C1	180.0°	90.0°
HOW	OW	RE	C2	91.0°	90.0°
HOW	OW	RE	C3	79.6°	90.0°
HOW	OW	RE	N1	1.5°	90.0°
HOWA	OW	RE	C1	60.0°	90.0°
HOWA	OW	RE	C2	28.9°	90.0°
HOWA	OW	RE	C3	160.4°	90.0°
HOWA	OW	RE	N1	118.5°	90.0°
C1	RE	C2	C3	87.2°	90.0°
C1	RE	C2	N1	175.7°	90.0°
C1	RE	C2	OW	94.2°	90.0°
C1	RE	C3	N1	177.8°	90.0°
C1	RE	C3	OW	100.9°	90.0°
C1	RE	N1	OW	161.8°	90.0°
C2	RE	C3	N1	89.5°	90.0°
C2	RE	C3	OW	170.8°	90.0°
C2	RE	N1	OW	99.1°	90.0°
C3	RE	N1	OW	171.8°	90.0°

220113

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