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Summary Geometry Related PDB entries

K3S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	N1	sing	1.47Å	1.46Å
C4	N1	sing	1.35Å	1.41Å	Aromatic
C4	C3	doub	1.35Å	1.41Å	Aromatic
N1	N2	sing	1.29Å	1.39Å	Aromatic
C3	C2	sing	1.51Å	1.49Å
C3	N3	sing	1.34Å	1.41Å	Aromatic
C2	N	sing	1.47Å	1.51Å
C	C1	sing	1.53Å	1.54Å
N2	N3	doub	1.29Å	1.30Å	Aromatic
C1	N	sing	1.47Å	1.50Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
N	H5	sing	1.01Å	1.00Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	N1	C4	126.1°	125.9°
C5	N1	N2	124.9°	125.9°
N1	C5	H2	109.5°	109.4°
N1	C5	H3	109.5°	109.5°
N1	C5	H4	109.5°	109.5°
N1	C4	C3	104.4°	106.2°
C4	N1	N2	108.9°	108.3°
N1	C4	H1	127.8°	126.9°
C4	C3	C2	128.6°	126.7°
C4	C3	N3	107.7°	106.5°
C3	C4	H1	127.8°	126.9°
N1	N2	N3	109.4°	110.2°
C2	C3	N3	123.6°	126.8°
C3	C2	N	112.5°	109.5°
C3	C2	H12	108.7°	109.5°
C3	C2	H13	108.7°	109.4°
C3	N3	N2	109.6°	108.9°
C2	N	C1	112.1°	111.0°
C2	N	H5	108.8°	111.0°
N	C2	H12	108.7°	109.5°
N	C2	H13	108.7°	109.4°
C	C1	N	112.3°	109.5°
C1	C	H7	109.5°	109.5°
C1	C	H8	109.5°	109.5°
C1	C	H9	109.5°	109.5°
C	C1	H10	108.7°	109.5°
C	C1	H11	108.7°	109.5°
C1	N	H5	108.8°	111.0°
N	C1	H10	108.8°	109.4°
N	C1	H11	108.8°	109.4°
H2	C5	H3	109.4°	109.5°
H2	C5	H4	109.5°	109.5°
H3	C5	H4	109.5°	109.5°
H7	C	H8	109.5°	109.5°
H7	C	H9	109.4°	109.4°
H8	C	H9	109.5°	109.4°
H10	C1	H11	109.5°	109.5°
H12	C2	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	N1	C4	N2	177.6°	179.8°
C5	N1	C4	C3	177.3°	179.7°
C5	N1	N2	N3	177.3°	179.7°
C5	N1	C4	H1	2.7°	0.1°
N1	C5	H2	H3	120.0°	120.0°
N1	C5	H2	H4	120.0°	120.0°
N1	C5	H3	H4	120.0°	120.0°
N1	C4	C3	H1	180.0°	179.9°
N1	C4	C3	C2	179.4°	180.0°
N1	C4	C3	N3	0.1°	0.0°
C4	N1	N2	N3	0.4°	0.1°
C4	N1	C5	H2	177.3°	90.2°
C4	N1	C5	H3	62.8°	29.7°
C4	N1	C5	H4	57.2°	149.8°
C3	C4	N1	N2	0.3°	0.1°
C4	C3	C2	N3	179.4°	179.9°
C4	C3	C2	N	174.6°	95.0°
C4	C3	N3	N2	0.1°	0.0°
C4	C3	C2	H12	54.2°	25.0°
C4	C3	C2	H13	64.9°	145.1°
N1	N2	N3	C3	0.3°	0.0°
N2	N1	C4	H1	179.7°	180.0°
N2	N1	C5	H2	0.0°	90.0°
N2	N1	C5	H3	120.0°	150.0°
N2	N1	C5	H4	120.0°	30.0°
C3	C2	N	H12	120.4°	120.0°
C3	C2	N	H13	120.4°	119.9°
C2	C3	N3	N2	179.6°	180.0°
C3	C2	N	C1	173.2°	180.0°
C2	C3	C4	H1	0.7°	0.1°
C3	C2	N	H5	66.4°	56.0°
C3	C2	H12	H13	118.6°	120.0°
N3	C3	C2	N	4.7°	84.9°
N3	C3	C4	H1	179.9°	179.9°
N3	C3	C2	H12	125.2°	155.0°
N3	C3	C2	H13	115.7°	35.0°
C2	N	C1	C	97.2°	180.0°
C2	N	C1	H5	120.4°	123.9°
C2	N	C1	H10	142.3°	60.0°
C2	N	C1	H11	23.2°	60.0°
N	C2	H12	H13	118.7°	120.0°
C	C1	N	H10	120.4°	120.0°
C	C1	N	H11	120.4°	120.0°
C	C1	N	H5	142.4°	56.0°
C1	C	H7	H8	120.0°	120.0°
C1	C	H7	H9	120.0°	120.0°
C1	C	H8	H9	120.0°	120.0°
C	C1	H10	H11	118.7°	120.0°
N	C1	C	H7	180.0°	180.0°
N	C1	C	H8	60.0°	60.0°
N	C1	C	H9	60.0°	60.0°
N	C1	H10	H11	118.7°	120.0°
C1	N	C2	H12	52.8°	60.0°
C1	N	C2	H13	66.3°	60.1°
H2	C5	H3	H4	120.0°	120.0°
H5	N	C1	H10	22.0°	176.0°
H5	N	C1	H11	97.2°	64.0°
H5	N	C2	H12	173.2°	64.0°
H5	N	C2	H13	54.0°	176.0°
H7	C	H8	H9	120.0°	119.9°
H7	C	C1	H10	59.6°	60.0°
H7	C	C1	H11	59.6°	60.0°
H8	C	C1	H10	60.5°	180.0°
H8	C	C1	H11	179.6°	60.0°
H9	C	C1	H10	179.5°	60.0°
H9	C	C1	H11	60.4°	180.0°

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