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Summary Geometry Related PDB entries

K41

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.55Å
C2	C1	sing	1.53Å	1.54Å
C1	C3	sing	1.51Å	1.56Å
O	C3	doub	1.21Å	1.21Å
C3	N	sing	1.35Å	1.43Å
N	C4	sing	1.40Å	1.39Å
N4	C4	doub	1.32Å	1.39Å	Aromatic
N4	N3	sing	1.41Å	1.34Å	Aromatic
C4	N1	sing	1.33Å	1.42Å	Aromatic
N3	C5	sing	1.46Å	1.46Å
N3	N2	sing	1.29Å	1.36Å	Aromatic
N1	N2	doub	1.29Å	1.27Å	Aromatic
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
N	H4	sing	0.97Å	1.00Å
C	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	111.5°	109.4°
C	C1	C3	109.8°	109.5°
C1	C	H5	109.5°	109.5°
C1	C	H6	109.5°	109.4°
C1	C	H7	109.5°	109.5°
C	C1	H8	108.5°	109.5°
C2	C1	C3	110.0°	109.5°
C2	C1	H8	108.6°	109.4°
C1	C2	H9	109.5°	109.4°
C1	C2	H10	109.5°	109.4°
C1	C2	H11	109.5°	109.5°
C1	C3	O	123.4°	120.0°
C1	C3	N	115.6°	120.0°
C3	C1	H8	108.3°	109.5°
O	C3	N	121.1°	120.0°
C3	N	C4	124.1°	120.0°
C3	N	H4	118.0°	120.0°
N	C4	N4	124.3°	126.3°
N	C4	N1	125.8°	126.3°
C4	N	H4	117.9°	120.0°
C4	N4	N3	101.9°	105.9°
N4	C4	N1	109.9°	107.5°
N4	N3	C5	120.1°	126.4°
N4	N3	N2	112.8°	107.0°
C4	N1	N2	106.1°	109.9°
C5	N3	N2	127.1°	126.5°
N3	C5	H1	109.5°	109.5°
N3	C5	H2	109.5°	109.5°
N3	C5	H3	109.5°	109.5°
N3	N2	N1	109.2°	109.7°
H1	C5	H2	109.4°	109.5°
H1	C5	H3	109.4°	109.5°
H2	C5	H3	109.5°	109.4°
H5	C	H6	109.4°	109.4°
H5	C	H7	109.5°	109.5°
H6	C	H7	109.5°	109.5°
H9	C2	H10	109.5°	109.5°
H9	C2	H11	109.5°	109.4°
H10	C2	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	C3	122.0°	120.0°
C	C1	C2	H8	119.5°	120.0°
C	C1	C3	H8	118.3°	120.1°
C	C1	C3	O	25.4°	120.0°
C	C1	C3	N	155.1°	60.1°
C1	C	H5	H6	120.0°	119.9°
C1	C	H5	H7	120.0°	120.1°
C1	C	H6	H7	120.0°	120.0°
C	C1	C2	H9	180.0°	60.0°
C	C1	C2	H10	60.0°	180.0°
C	C1	C2	H11	60.0°	59.9°
C2	C1	C3	H8	118.6°	119.9°
C2	C1	C3	O	97.7°	0.0°
C2	C1	C3	N	81.8°	180.0°
C2	C1	C	H5	180.0°	60.0°
C2	C1	C	H6	60.0°	180.0°
C2	C1	C	H7	60.0°	60.1°
C1	C2	H9	H10	120.0°	119.9°
C1	C2	H9	H11	120.0°	120.0°
C1	C2	H10	H11	120.0°	120.1°
C1	C3	O	N	179.5°	180.0°
C1	C3	N	C4	179.8°	180.0°
C1	C3	N	H4	0.1°	0.0°
C3	C1	C	H5	57.8°	180.0°
C3	C1	C	H6	177.8°	60.1°
C3	C1	C	H7	62.2°	59.9°
C3	C1	C2	H9	57.9°	60.0°
C3	C1	C2	H10	62.1°	60.0°
C3	C1	C2	H11	177.9°	180.0°
O	C3	N	C4	0.6°	0.0°
O	C3	N	H4	179.4°	180.0°
O	C3	C1	H8	143.6°	119.9°
C3	N	C4	H4	180.0°	179.9°
C3	N	C4	N4	1.0°	180.0°
C3	N	C4	N1	179.9°	0.1°
N	C3	C1	H8	36.8°	60.0°
N	C4	N4	N1	179.2°	180.0°
N	C4	N4	N3	178.9°	180.0°
N	C4	N1	N2	179.3°	179.9°
C4	N4	N3	C5	176.9°	179.9°
C4	N4	N3	N2	0.7°	0.0°
N4	C4	N1	N2	0.1°	0.0°
N4	C4	N	H4	179.0°	0.0°
N3	N4	C4	N1	0.3°	0.0°
N4	N3	C5	N2	177.1°	179.9°
N4	N3	N2	N1	0.8°	0.0°
N4	N3	C5	H1	0.0°	90.0°
N4	N3	C5	H2	120.0°	30.0°
N4	N3	C5	H3	120.0°	150.0°
C4	N1	N2	N3	0.5°	0.0°
N1	C4	N	H4	0.1°	180.0°
C5	N3	N2	N1	176.5°	180.0°
N3	C5	H1	H2	120.0°	120.0°
N3	C5	H1	H3	120.0°	120.0°
N3	C5	H2	H3	120.0°	120.0°
N2	N3	C5	H1	177.1°	90.1°
N2	N3	C5	H2	62.9°	149.9°
N2	N3	C5	H3	57.2°	30.0°
H1	C5	H2	H3	119.9°	120.0°
H5	C	H6	H7	120.0°	120.0°
H5	C	C1	H8	60.4°	59.9°
H6	C	C1	H8	59.6°	60.0°
H7	C	C1	H8	179.6°	180.0°
H8	C1	C2	H9	60.5°	180.0°
H8	C1	C2	H10	179.5°	60.0°
H8	C1	C2	H11	59.5°	60.0°
H9	C2	H10	H11	120.0°	120.0°

223532

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