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Summary Geometry Related PDB entries

TJ4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C3	sing	1.51Å	1.53Å
C5	C4	sing	1.51Å	1.47Å
O1	C1	doub	1.21Å	1.25Å
C3	C4	sing	1.40Å	1.45Å
C3	C2	doub	1.37Å	1.45Å
C4	N1	doub	1.31Å	1.37Å
C1	C2	sing	1.48Å	1.49Å
C1	O2	sing	1.35Å	1.22Å
C2	N2	sing	1.37Å	1.34Å
N1	C9	sing	1.34Å	1.35Å
N2	C9	sing	1.35Å	1.35Å
C9	O3	doub	1.22Å	1.27Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
O2	H8	sing	0.97Å	0.95Å
N2	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C3	C4	122.6°	120.5°
C6	C3	C2	121.4°	120.5°
C3	C6	H5	109.5°	109.5°
C3	C6	H6	109.5°	109.5°
C3	C6	H7	109.5°	109.5°
C5	C4	C3	119.3°	120.1°
C5	C4	N1	121.9°	120.0°
C4	C5	H1	109.5°	109.5°
C4	C5	H2	109.5°	109.5°
C4	C5	H3	109.5°	109.5°
O1	C1	C2	123.9°	120.0°
O1	C1	O2	121.1°	120.0°
C4	C3	C2	116.0°	119.0°
C3	C4	N1	118.5°	119.9°
C3	C2	C1	122.1°	120.5°
C3	C2	N2	121.7°	118.9°
C4	N1	C9	121.3°	121.0°
C2	C1	O2	114.9°	120.0°
C1	C2	N2	116.2°	120.5°
C1	O2	H8	109.5°	117.0°
C2	N2	C9	119.4°	120.1°
C2	N2	H9	120.3°	120.0°
N1	C9	N2	122.8°	121.1°
N1	C9	O3	118.2°	119.4°
N2	C9	O3	119.0°	119.5°
C9	N2	H9	120.2°	119.9°
H1	C5	H2	109.5°	109.5°
H1	C5	H3	109.5°	109.5°
H2	C5	H3	109.5°	109.4°
H5	C6	H6	109.5°	109.4°
H5	C6	H7	109.5°	109.5°
H6	C6	H7	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C3	C4	C5	3.1°	0.0°
C6	C3	C4	C2	178.3°	179.8°
C6	C3	C4	N1	177.4°	180.0°
C6	C3	C2	C1	1.3°	0.2°
C6	C3	C2	N2	179.8°	180.0°
C3	C6	H5	H6	120.0°	120.0°
C3	C6	H5	H7	120.0°	120.0°
C3	C6	H6	H7	120.0°	120.0°
C5	C4	C3	N1	174.3°	179.9°
C5	C4	C3	C2	178.6°	179.8°
C5	C4	N1	C9	179.6°	180.0°
C4	C5	H1	H2	120.0°	120.0°
C4	C5	H1	H3	120.0°	120.0°
C4	C5	H2	H3	120.0°	120.0°
O1	C1	C2	C3	84.0°	0.0°
O1	C1	C2	O2	179.5°	179.9°
O1	C1	C2	N2	97.0°	179.8°
O1	C1	O2	H8	0.0°	0.1°
C4	C3	C2	C1	177.0°	180.0°
C4	C3	C2	N2	1.9°	0.2°
C3	C4	N1	C9	5.4°	0.0°
C3	C4	C5	H1	174.1°	180.0°
C3	C4	C5	H2	54.1°	60.0°
C3	C4	C5	H3	65.9°	60.0°
C4	C3	C6	H5	180.0°	0.0°
C4	C3	C6	H6	60.0°	120.0°
C4	C3	C6	H7	60.0°	120.0°
C2	C3	C4	N1	4.3°	0.3°
C3	C2	C1	N2	179.0°	179.8°
C3	C2	C1	O2	95.5°	180.0°
C3	C2	N2	C9	0.4°	0.1°
C2	C3	C6	H5	1.8°	179.8°
C2	C3	C6	H6	118.2°	60.2°
C2	C3	C6	H7	121.8°	59.8°
C3	C2	N2	H9	179.6°	180.0°
C4	N1	C9	N2	4.0°	0.3°
C4	N1	C9	O3	176.6°	180.0°
N1	C4	C5	H1	0.0°	0.0°
N1	C4	C5	H2	120.0°	120.0°
N1	C4	C5	H3	120.0°	120.1°
C1	C2	N2	C9	178.6°	179.7°
C2	C1	O2	H8	179.5°	180.0°
C1	C2	N2	H9	1.4°	0.2°
O2	C1	C2	N2	83.5°	0.3°
C2	N2	C9	N1	1.3°	0.3°
C2	N2	C9	H9	180.0°	179.9°
C2	N2	C9	O3	179.3°	180.0°
N1	C9	N2	O3	179.4°	179.7°
N1	C9	N2	H9	178.7°	179.8°
O3	C9	N2	H9	0.7°	0.1°
H1	C5	H2	H3	120.0°	120.0°
H5	C6	H6	H7	119.9°	120.0°

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