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Summary Geometry Related PDB entries

W4S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	N02	sing	1.47Å	1.41Å
C03	N02	sing	1.37Å	1.33Å	Aromatic
C03	C04	doub	1.34Å	1.40Å	Aromatic
N02	C11	sing	1.37Å	1.32Å	Aromatic
C04	C05	sing	1.46Å	1.42Å	Aromatic
C11	C05	doub	1.41Å	1.37Å	Aromatic
C11	N10	sing	1.33Å	1.37Å	Aromatic
C05	C06	sing	1.40Å	1.43Å	Aromatic
N10	C09	doub	1.31Å	1.31Å	Aromatic
C06	N08	doub	1.33Å	1.34Å	Aromatic
C06	N07	sing	1.38Å	1.47Å
C09	N08	sing	1.32Å	1.33Å	Aromatic
C01	H011	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C03	H031	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C09	H091	sing	1.08Å	1.08Å
N07	H071	sing	0.97Å	1.00Å
N07	H072	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	N02	C03	132.3°	125.0°
C01	N02	C11	117.5°	124.9°
N02	C01	H011	109.5°	109.5°
N02	C01	H012	109.5°	109.5°
N02	C01	H013	109.5°	109.5°
N02	C03	C04	108.4°	109.8°
C03	N02	C11	110.2°	110.1°
N02	C03	H031	125.8°	125.1°
C03	C04	C05	105.5°	106.8°
C04	C03	H031	125.8°	125.1°
C03	C04	H041	127.2°	126.6°
N02	C11	C05	109.7°	107.1°
N02	C11	N10	128.3°	134.4°
C04	C05	C11	106.3°	106.2°
C04	C05	C06	138.1°	135.1°
C05	C04	H041	127.3°	126.6°
C05	C11	N10	122.0°	118.5°
C11	C05	C06	115.7°	118.7°
C11	N10	C09	118.5°	120.8°
C05	C06	N08	120.4°	118.3°
C05	C06	N07	120.4°	120.9°
N10	C09	N08	123.9°	122.7°
N10	C09	H091	118.1°	118.6°
N08	C06	N07	119.2°	120.8°
C06	N08	C09	119.4°	121.0°
C06	N07	H071	109.5°	120.0°
C06	N07	H072	109.5°	120.0°
N08	C09	H091	118.0°	118.6°
H011	C01	H012	109.4°	109.4°
H011	C01	H013	109.5°	109.5°
H012	C01	H013	109.5°	109.4°
H071	N07	H072	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	N02	C03	C11	179.6°	180.0°
C01	N02	C03	C04	179.8°	180.0°
C01	N02	C11	C05	180.0°	180.0°
C01	N02	C11	N10	1.4°	0.0°
N02	C01	H011	H012	120.0°	120.0°
N02	C01	H011	H013	120.0°	120.0°
N02	C01	H012	H013	120.0°	120.0°
C01	N02	C03	H031	0.2°	0.2°
N02	C03	C04	H031	180.0°	179.7°
N02	C03	C04	C05	0.0°	0.0°
C03	N02	C11	C05	0.4°	0.0°
C03	N02	C11	N10	178.3°	180.0°
C03	N02	C01	H011	180.0°	90.0°
C03	N02	C01	H012	60.0°	150.0°
C03	N02	C01	H013	60.0°	30.0°
N02	C03	C04	H041	180.0°	179.9°
C04	C03	N02	C11	0.2°	0.0°
C03	C04	C05	H041	180.0°	179.9°
C03	C04	C05	C11	0.2°	0.0°
C03	C04	C05	C06	179.1°	180.0°
N02	C11	C05	C04	0.4°	0.0°
N02	C11	C05	N10	178.7°	180.0°
N02	C11	C05	C06	179.5°	180.0°
N02	C11	N10	C09	179.7°	180.0°
C11	N02	C01	H011	0.5°	90.0°
C11	N02	C01	H012	120.5°	30.0°
C11	N02	C01	H013	119.6°	150.0°
C11	N02	C03	H031	179.8°	179.7°
C04	C05	C11	C06	179.2°	180.0°
C04	C05	C11	N10	178.4°	180.0°
C04	C05	C06	N08	179.2°	180.0°
C04	C05	C06	N07	1.4°	0.0°
C05	C04	C03	H031	180.0°	179.7°
C05	C11	N10	C09	1.2°	0.0°
C11	C05	C06	N08	0.4°	0.0°
C11	C05	C06	N07	179.8°	180.0°
C11	C05	C04	H041	179.8°	179.9°
N10	C11	C05	C06	0.8°	0.0°
C11	N10	C09	N08	0.5°	0.0°
C11	N10	C09	H091	179.5°	180.0°
C05	C06	N08	N07	179.4°	180.0°
C05	C06	N08	C09	1.1°	0.0°
C06	C05	C04	H041	0.9°	0.1°
C05	C06	N07	H071	179.4°	0.1°
C05	C06	N07	H072	60.6°	179.9°
N10	C09	N08	C06	0.7°	0.0°
N10	C09	N08	H091	180.0°	180.0°
C06	N08	C09	H091	179.3°	180.0°
N08	C06	N07	H071	0.0°	179.9°
N08	C06	N07	H072	120.0°	0.1°
N07	C06	N08	C09	179.5°	180.0°
C06	N07	H071	H072	120.0°	179.9°
H011	C01	H012	H013	120.0°	120.0°
H031	C03	C04	H041	0.0°	0.3°

221716

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