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Summary Geometry Related PDB entries

Q76

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.53Å
N	C1	sing	1.47Å	1.48Å
C1	C2	sing	1.51Å	1.56Å
O	C2	doub	1.21Å	1.19Å
C2	N1	sing	1.35Å	1.38Å
N1	C3	sing	1.39Å	1.40Å
C3	C4	doub	1.36Å	1.41Å	Aromatic
C4	C5	sing	1.40Å	1.42Å	Aromatic
N2	C5	doub	1.31Å	1.36Å	Aromatic
N3	N2	sing	1.40Å	1.34Å	Aromatic
C3	N3	sing	1.35Å	1.37Å	Aromatic
C5	C6	sing	1.51Å	1.50Å
F	C6	sing	1.40Å	1.35Å
F1	C6	sing	1.40Å	1.37Å
C6	F2	sing	1.40Å	1.32Å
N1	H6	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å
C4	H7	sing	1.08Å	1.08Å
N	H5	sing	1.01Å	1.00Å
N	H9	sing	1.01Å	1.00Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	110.8°	109.5°
C	C1	C2	111.9°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H	109.5°	109.4°
C1	C	H2	109.5°	109.5°
C	C1	H3	108.8°	109.5°
N	C1	C2	107.3°	109.5°
C1	N	H5	109.5°	111.0°
C1	N	H9	109.5°	111.0°
N	C1	H3	109.5°	109.4°
C1	C2	O	119.3°	119.9°
C1	C2	N1	121.0°	120.0°
C2	C1	H3	108.5°	109.5°
O	C2	N1	119.7°	120.0°
C2	N1	C3	121.5°	120.0°
C2	N1	H6	119.3°	120.0°
N1	C3	C4	134.3°	126.2°
N1	C3	N3	119.5°	126.2°
C3	N1	H6	119.3°	120.0°
C3	C4	C5	104.2°	107.8°
C4	C3	N3	106.2°	107.6°
C3	C4	H7	127.9°	126.1°
C4	C5	N2	111.7°	108.3°
C4	C5	C6	128.3°	125.8°
C5	C4	H7	127.9°	126.1°
C5	N2	N3	104.7°	108.4°
N2	C5	C6	120.0°	125.8°
N2	N3	C3	113.2°	107.9°
N2	N3	H8	123.4°	126.1°
C3	N3	H8	123.4°	126.0°
C5	C6	F	111.5°	109.5°
C5	C6	F1	112.9°	109.5°
C5	C6	F2	115.1°	109.5°
F	C6	F1	107.5°	109.4°
F	C6	F2	102.8°	109.4°
F1	C6	F2	106.3°	109.5°
H5	N	H9	109.5°	111.0°
H1	C	H	109.4°	109.5°
H1	C	H2	109.5°	109.4°
H	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	C2	122.5°	120.0°
C	C1	N	H3	120.0°	120.0°
C	C1	C2	H3	120.0°	120.0°
C	C1	C2	O	135.2°	100.0°
C	C1	C2	N1	42.5°	80.0°
C	C1	N	H5	180.0°	59.9°
C	C1	N	H9	60.0°	63.9°
C1	C	H1	H	120.0°	120.0°
C1	C	H1	H2	120.0°	120.0°
C1	C	H	H2	120.0°	120.0°
N	C1	C2	H3	118.2°	119.9°
N	C1	C2	O	13.4°	20.0°
N	C1	C2	N1	164.3°	160.0°
C1	N	H5	H9	120.0°	123.9°
N	C1	C	H1	180.0°	60.0°
N	C1	C	H	60.0°	180.0°
N	C1	C	H2	60.0°	60.0°
C1	C2	O	N1	177.7°	180.0°
C1	C2	N1	C3	176.9°	180.0°
C1	C2	N1	H6	3.1°	0.3°
C2	C1	N	H5	57.5°	60.1°
C2	C1	N	H9	62.5°	176.0°
C2	C1	C	H1	60.2°	60.1°
C2	C1	C	H	179.8°	60.0°
C2	C1	C	H2	59.8°	180.0°
O	C2	N1	C3	5.5°	0.0°
O	C2	N1	H6	174.5°	179.8°
O	C2	C1	H3	104.8°	140.0°
C2	N1	C3	H6	180.0°	179.8°
C2	N1	C3	C4	4.6°	0.2°
C2	N1	C3	N3	178.7°	179.7°
N1	C2	C1	H3	77.5°	40.1°
N1	C3	C4	N3	177.0°	180.0°
N1	C3	C4	C5	176.4°	179.7°
N1	C3	N3	N2	176.9°	180.0°
N1	C3	N3	H8	3.1°	0.3°
N1	C3	C4	H7	3.6°	0.2°
C3	C4	C5	H7	180.0°	179.6°
C3	C4	C5	N2	0.4°	0.5°
C4	C3	N3	N2	0.6°	0.0°
C3	C4	C5	C6	178.0°	179.6°
C4	C3	N1	H6	175.4°	180.0°
C4	C3	N3	H8	179.4°	179.7°
C4	C5	N2	C6	178.5°	179.9°
C4	C5	N2	N3	0.1°	0.4°
C5	C4	C3	N3	0.6°	0.3°
C4	C5	C6	F	83.0°	150.0°
C4	C5	C6	F1	155.9°	30.1°
C4	C5	C6	F2	33.6°	90.0°
C5	N2	N3	C3	0.3°	0.3°
N2	C5	C6	F	95.3°	30.1°
N2	C5	C6	F1	25.8°	150.0°
N2	C5	C6	F2	148.2°	89.9°
C5	N2	N3	H8	179.6°	180.0°
N2	C5	C4	H7	179.6°	180.0°
N2	N3	C3	H8	180.0°	179.7°
N3	N2	C5	C6	178.5°	179.6°
N3	C3	N1	H6	1.3°	0.0°
N3	C3	C4	H7	179.4°	179.9°
C5	C6	F	F1	124.2°	120.0°
C5	C6	F	F2	123.9°	120.0°
C5	C6	F1	F2	127.2°	120.1°
C6	C5	C4	H7	2.0°	0.0°
F	C6	F1	F2	109.5°	120.0°
H5	N	C1	H3	60.0°	179.9°
H9	N	C1	H3	180.0°	56.1°
H1	C	H	H2	120.0°	120.0°
H1	C	C1	H3	59.6°	179.9°
H	C	C1	H3	60.4°	60.0°
H2	C	C1	H3	179.6°	59.9°

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